methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C24H30BN5O5 — CID 164800619

IUPACmethyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(Nc2nn(C3CCC[C@@H]3C#N)cc2C(N)=O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H30BN5O5/c1-23(2)24(3,4)35-25(34-23)18-10-9-15(11-16(18)22(32)33-5)28-21-17(20(27)31)13-30(29-21)19-8-6-7-14(19)12-26/h9-11,13-14,19H,6-8H2,1-5H3,(H2,27,31)(H,28,29)/t14-,19?/m1/s1
InChIKeyIHHDMURQANYXCV-MJTSIZKDSA-N
MW479.35 g/mol
LogP2.68
Rot. Bonds6

About methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 164800619) has the molecular formula C24H30BN5O5 and a molecular weight of 479.35 g/mol. Its IUPAC name is methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID164800619
Molecular FormulaC24H30BN5O5
Molecular Weight479.35 g/mol
Exact Mass479.23
IUPAC Namemethyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(Nc2nn(C3CCC[C@@H]3C#N)cc2C(N)=O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H30BN5O5/c1-23(2)24(3,4)35-25(34-23)18-10-9-15(11-16(18)22(32)33-5)28-21-17(20(27)31)13-30(29-21)19-8-6-7-14(19)12-26/h9-11,13-14,19H,6-8H2,1-5H3,(H2,27,31)(H,28,29)/t14-,19?/m1/s1
InChIKeyIHHDMURQANYXCV-MJTSIZKDSA-N
XLogP2.68
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

methyl 4-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013027
1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 175521148
methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate
CID 164800589
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013096
methyl 2-[5-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
CID 174013057
1-[(2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164542810
1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013122
1-[(1S,2S)-2-cyanocyclohexyl]-3-[(5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 90355888
1-(2-cyanocyclohexyl)-3-[(6-cyano-5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 89463355
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 90367200

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 164800619) is methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(Nc2nn(C3CCC[C@@H]3C#N)cc2C(N)=O)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is IHHDMURQANYXCV-MJTSIZKDSA-N. The full InChI is InChI=1S/C24H30BN5O5/c1-23(2)24(3,4)35-25(34-23)18-10-9-15(11-16(18)22(32)33-5)28-21-17(20(27)31)13-30(29-21)19-8-6-7-14(19)12-26/h9-11,13-14,19H,6-8H2,1-5H3,(H2,27,31)(H,28,29)/t14-,19?/m1/s1.
What are the key properties of methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 479.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 164800619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).