[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid

C21H22N6O3 — CID 137089642

IUPAC[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid
SMILESN#C[C@H]1CCCC[C@@H]1n1nc(Nc2cccc(CNC(=O)O)c2)c2c(=O)[nH]ccc21
InChIInChI=1S/C21H22N6O3/c22-11-14-5-1-2-7-16(14)27-17-8-9-23-20(28)18(17)19(26-27)25-15-6-3-4-13(10-15)12-24-21(29)30/h3-4,6,8-10,14,16,24H,1-2,5,7,12H2,(H,23,28)(H,25,26)(H,29,30)/t14-,16+/m1/s1
InChIKeyGOLUSSIBDUBAII-ZBFHGGJFSA-N
MW406.45 g/mol
LogP3.49
Rot. Bonds5

About [3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid

[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid (PubChem CID 137089642) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is [3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid
PubChem CID137089642
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid
SMILESN#C[C@H]1CCCC[C@@H]1n1nc(Nc2cccc(CNC(=O)O)c2)c2c(=O)[nH]ccc21
InChIInChI=1S/C21H22N6O3/c22-11-14-5-1-2-7-16(14)27-17-8-9-23-20(28)18(17)19(26-27)25-15-6-3-4-13(10-15)12-24-21(29)30/h3-4,6,8-10,14,16,24H,1-2,5,7,12H2,(H,23,28)(H,25,26)(H,29,30)/t14-,16+/m1/s1
InChIKeyGOLUSSIBDUBAII-ZBFHGGJFSA-N
XLogP3.49
TPSA135.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide
CID 136950883
2-[3-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137060932
(2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217750
cis-(1S,2S)-2-[3-[4-(methylsulfonimidoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137026594
(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217541
(2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217771
(3R)-3-(3-anilino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)oxane-4-carbonitrile
CID 137298327
propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate
CID 136638993
cis-(1S,2S)-2-[3-[[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136950712
(2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile
CID 137217654
(2S)-2-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217791
N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 137029617

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid?
The IUPAC name of [3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid (CID 137089642) is [3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid is N#C[C@H]1CCCC[C@@H]1n1nc(Nc2cccc(CNC(=O)O)c2)c2c(=O)[nH]ccc21.
What is the InChIKey of [3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid?
The InChIKey is GOLUSSIBDUBAII-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H22N6O3/c22-11-14-5-1-2-7-16(14)27-17-8-9-23-20(28)18(17)19(26-27)25-15-6-3-4-13(10-15)12-24-21(29)30/h3-4,6,8-10,14,16,24H,1-2,5,7,12H2,(H,23,28)(H,25,26)(H,29,30)/t14-,16+/m1/s1.
What are the key properties of [3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid?
[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid has a molecular weight of 406.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid is sourced from PubChem (CID 137089642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).