5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole

C90H97BBrCl3N22O7 — CID 159698782

About 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole

5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole (PubChem CID 159698782) has the molecular formula C90H97BBrCl3N22O7 and a molecular weight of 1795.99 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
• PubChem CID: 159698782
• Molecular Formula: C90H97BBrCl3N22O7
• Molecular Weight: 1795.99 g/mol
• Exact Mass: 1792.63
• IUPAC Name: 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
• SMILES: Brc1cccc(-c2ccn[nH]2)c1.C1COC2(CC2)CN1.CC1(C)OB(c2cccc(-c3ccn[nH]3)c2)OC1(C)C.C[C@H]1COCCN1c1nc(Cl)nc2nc(-c3cccc(-c4ccn[nH]4)c3)ccc12.C[C@H]1COCCN1c1nc(Cl)nc2nc(Cl)ccc12.C[C@H]1COCCN1c1nc(N2CCOC3(CC3)C2)nc2nc(-c3cccc(-c4ccn[nH]4)c3)ccc12
• InChI: InChI=1S/C27H29N7O2.C21H19ClN6O.C15H19BN2O2.C12H12Cl2N4O.C9H7BrN2.C6H11NO/c1-18-16-35-13-12-34(18)25-21-5-6-22(19-3-2-4-20(15-19)23-7-10-28-32-23)29-24(21)30-26(31-25)33-11-14-36-27(17-33)8-9-27;1-13-12-29-10-9-28(13)20-16-5-6-17(24-19(16)25-21(22)26-20)14-3-2-4-15(11-14)18-7-8-23-27-18;1-14(2)15(3,4)20-16(19-14)12-7-5-6-11(10-12)13-8-9-17-18-13;1-7-6-19-5-4-18(7)11-8-2-3-9(13)15-10(8)16-12(14)17-11;10-8-3-1-2-7(6-8)9-4-5-11-12-9;1-2-6(1)5-7-3-4-8-6/h2-7,10,15,18H,8-9,11-14,16-17H2,1H3,(H,28,32);2-8,11,13H,9-10,12H2,1H3,(H,23,27);5-10H,1-4H3,(H,17,18);2-3,7H,4-6H2,1H3;1-6H,(H,11,12);7H,1-5H2/t18-;13-;;7-;;/m00.0../s1
• InChIKey: MXIUVNZYRIDBJP-NJRIVSDLSA-N
• XLogP: 15.55
• TPSA: 320.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.99
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole?

The IUPAC name of 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole (CID 159698782) is 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole.

What is the SMILES notation for 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole?

The canonical SMILES for 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole is Brc1cccc(-c2ccn[nH]2)c1.C1COC2(CC2)CN1.CC1(C)OB(c2cccc(-c3ccn[nH]3)c2)OC1(C)C.C[C@H]1COCCN1c1nc(Cl)nc2nc(-c3cccc(-c4ccn[nH]4)c3)ccc12.C[C@H]1COCCN1c1nc(Cl)nc2nc(Cl)ccc12.C[C@H]1COCCN1c1nc(N2CCOC3(CC3)C2)nc2nc(-c3cccc(-c4ccn[nH]4)c3)ccc12.

What is the InChIKey of 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole?

The InChIKey is MXIUVNZYRIDBJP-NJRIVSDLSA-N. The full InChI is InChI=1S/C27H29N7O2.C21H19ClN6O.C15H19BN2O2.C12H12Cl2N4O.C9H7BrN2.C6H11NO/c1-18-16-35-13-12-34(18)25-21-5-6-22(19-3-2-4-20(15-19)23-7-10-28-32-23)29-24(21)30-26(31-25)33-11-14-36-27(17-33)8-9-27;1-13-12-29-10-9-28(13)20-16-5-6-17(24-19(16)25-21(22)26-20)14-3-2-4-15(11-14)18-7-8-23-27-18;1-14(2)15(3,4)20-16(19-14)12-7-5-6-11(10-12)13-8-9-17-18-13;1-7-6-19-5-4-18(7)11-8-2-3-9(13)15-10(8)16-12(14)17-11;10-8-3-1-2-7(6-8)9-4-5-11-12-9;1-2-6(1)5-7-3-4-8-6/h2-7,10,15,18H,8-9,11-14,16-17H2,1H3,(H,28,32);2-8,11,13H,9-10,12H2,1H3,(H,23,27);5-10H,1-4H3,(H,17,18);2-3,7H,4-6H2,1H3;1-6H,(H,11,12);7H,1-5H2/t18-;13-;;7-;;/m00.0../s1.

What are the key properties of 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole?

5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole has a molecular weight of 1795.99 g/mol, XLogP of 15.55, 11 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-1H-pyrazole;(3S)-4-[2-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;(3S)-4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)-3-methylmorpholine;7-[4-[(3S)-3-methylmorpholin-4-yl]-7-[3-(1H-pyrazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-2-yl]-4-oxa-7-azaspiro[2.5]octane;4-oxa-7-azaspiro[2.5]octane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole is sourced from PubChem (CID 159698782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).