4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate

C54H49Cl4N9O11 — CID 121249391

IUPAC4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate
SMILESCOc1c(C(=O)NC2CCCOC2=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1.Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C28H27Cl2N5O4.C26H22Cl2N4O7/c1-18-26(28(36)32-33-16-21-6-4-7-22(21)17-33)31-34(25-13-12-23(29)15-24(25)30)27(18)20-10-8-19(9-11-20)5-2-3-14-39-35(37)38;1-37-24-22(25(33)29-20-6-4-13-38-26(20)34)30-31(21-12-11-18(27)15-19(21)28)23(24)17-9-7-16(8-10-17)5-2-3-14-39-32(35)36/h8-13,15,21-22H,3-4,6-7,14,16-17H2,1H3,(H,32,36);7-12,15,20H,3-4,6,13-14H2,1H3,(H,29,33)
InChIKeyKFUXXRPMPLHBOX-UHFFFAOYSA-N
MW1141.85 g/mol
LogP9.72
Rot. Bonds15

About 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate

4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate (PubChem CID 121249391) has the molecular formula C54H49Cl4N9O11 and a molecular weight of 1141.85 g/mol. Its IUPAC name is 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate.

Molecular Properties

Compound Name4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate
PubChem CID121249391
Molecular FormulaC54H49Cl4N9O11
Molecular Weight1141.85 g/mol
Exact Mass1139.23
IUPAC Name4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate
SMILESCOc1c(C(=O)NC2CCCOC2=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1.Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C28H27Cl2N5O4.C26H22Cl2N4O7/c1-18-26(28(36)32-33-16-21-6-4-7-22(21)17-33)31-34(25-13-12-23(29)15-24(25)30)27(18)20-10-8-19(9-11-20)5-2-3-14-39-35(37)38;1-37-24-22(25(33)29-20-6-4-13-38-26(20)34)30-31(21-12-11-18(27)15-19(21)28)23(24)17-9-7-16(8-10-17)5-2-3-14-39-32(35)36/h8-13,15,21-22H,3-4,6-7,14,16-17H2,1H3,(H,32,36);7-12,15,20H,3-4,6,13-14H2,1H3,(H,29,33)
InChIKeyKFUXXRPMPLHBOX-UHFFFAOYSA-N
XLogP9.72
TPSA237.35 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.85
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate with MolForge

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Related Compounds

4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate
CID 121249328
4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate
CID 121249272
1-(2,4-dichlorophenyl)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 122198481
5-[4-(3-aminoprop-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232507
1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232515
tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate
CID 161127210
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid
CID 155540943
1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 88570590
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 24991147
5-(4-chlorophenyl)-N-cyclopentyl-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652123
4-[4-[2-(2,4-dichlorophenyl)-5-methoxy-4-(morpholin-4-ylcarbamoyl)imidazol-1-yl]phenyl]but-3-ynyl nitrate
CID 121249361

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate?
The IUPAC name of 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate (CID 121249391) is 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate.
What is the SMILES notation for 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate?
The canonical SMILES for 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate is COc1c(C(=O)NC2CCCOC2=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1.Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate?
The InChIKey is KFUXXRPMPLHBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O4.C26H22Cl2N4O7/c1-18-26(28(36)32-33-16-21-6-4-7-22(21)17-33)31-34(25-13-12-23(29)15-24(25)30)27(18)20-10-8-19(9-11-20)5-2-3-14-39-35(37)38;1-37-24-22(25(33)29-20-6-4-13-38-26(20)34)30-31(21-12-11-18(27)15-19(21)28)23(24)17-9-7-16(8-10-17)5-2-3-14-39-32(35)36/h8-13,15,21-22H,3-4,6-7,14,16-17H2,1H3,(H,32,36);7-12,15,20H,3-4,6,13-14H2,1H3,(H,29,33).
What are the key properties of 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate?
4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate has a molecular weight of 1141.85 g/mol, XLogP of 9.72, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-5-yl]phenyl]but-3-ynyl nitrate;4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-[(2-oxooxan-3-yl)carbamoyl]pyrazol-3-yl]phenyl]but-3-ynyl nitrate is sourced from PubChem (CID 121249391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).