1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

C21H24BN5O3 — CID 174013122

IUPAC1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESCC(C)C1=Cc2cc(Nc3nn([C@H]4CCC[C@@H]4C#N)cc3C(N)=O)ccc2OB1O
InChIInChI=1S/C21H24BN5O3/c1-12(2)17-9-14-8-15(6-7-19(14)30-22(17)29)25-21-16(20(24)28)11-27(26-21)18-5-3-4-13(18)10-23/h6-9,11-13,18,29H,3-5H2,1-2H3,(H2,24,28)(H,25,26)/t13-,18+/m1/s1
InChIKeyKALAQFWBYVZEAA-ACJLOTCBSA-N
MW405.27 g/mol
LogP3.04
Rot. Bonds5

About 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 174013122) has the molecular formula C21H24BN5O3 and a molecular weight of 405.27 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
PubChem CID174013122
Molecular FormulaC21H24BN5O3
Molecular Weight405.27 g/mol
Exact Mass405.20
IUPAC Name1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESCC(C)C1=Cc2cc(Nc3nn([C@H]4CCC[C@@H]4C#N)cc3C(N)=O)ccc2OB1O
InChIInChI=1S/C21H24BN5O3/c1-12(2)17-9-14-8-15(6-7-19(14)30-22(17)29)25-21-16(20(24)28)11-27(26-21)18-5-3-4-13(18)10-23/h6-9,11-13,18,29H,3-5H2,1-2H3,(H2,24,28)(H,25,26)/t13-,18+/m1/s1
InChIKeyKALAQFWBYVZEAA-ACJLOTCBSA-N
XLogP3.04
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013096
1-[(2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164542810
3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542762
1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 175521148
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542770
1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800519
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 152989344
1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 90367200
1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 89464190
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
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 174013122) is 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is CC(C)C1=Cc2cc(Nc3nn([C@H]4CCC[C@@H]4C#N)cc3C(N)=O)ccc2OB1O.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is KALAQFWBYVZEAA-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H24BN5O3/c1-12(2)17-9-14-8-15(6-7-19(14)30-22(17)29)25-21-16(20(24)28)11-27(26-21)18-5-3-4-13(18)10-23/h6-9,11-13,18,29H,3-5H2,1-2H3,(H2,24,28)(H,25,26)/t13-,18+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 405.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 174013122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).