4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

C21H22N6O3 — CID 137297703

IUPAC4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
SMILESCc1cccc(Nc2nn(C3(CC#N)CCN(C(=O)O)CC3)c3cc[nH]c(=O)c23)c1
InChIInChI=1S/C21H22N6O3/c1-14-3-2-4-15(13-14)24-18-17-16(5-10-23-19(17)28)27(25-18)21(6-9-22)7-11-26(12-8-21)20(29)30/h2-5,10,13H,6-8,11-12H2,1H3,(H,23,28)(H,24,25)(H,29,30)
InChIKeyPZTFIOUFUKYCFE-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.16
Rot. Bonds4

About 4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (PubChem CID 137297703) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
PubChem CID137297703
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
SMILESCc1cccc(Nc2nn(C3(CC#N)CCN(C(=O)O)CC3)c3cc[nH]c(=O)c23)c1
InChIInChI=1S/C21H22N6O3/c1-14-3-2-4-15(13-14)24-18-17-16(5-10-23-19(17)28)27(25-18)21(6-9-22)7-11-26(12-8-21)20(29)30/h2-5,10,13H,6-8,11-12H2,1H3,(H,23,28)(H,24,25)(H,29,30)
InChIKeyPZTFIOUFUKYCFE-UHFFFAOYSA-N
XLogP3.16
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 137297645
4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 137297712
2-[1-[3-(4-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 137288663
4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 137297794
4-[3-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 137297795
propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 136639304
tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 136950434
tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 137288635
2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 136950607
tert-butyl 4-(cyanomethyl)-4-[3-[4-(3-methylpyrrolidin-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 137091311
4-ethyl-4-[4-oxo-3-(4-piperidin-4-ylanilino)-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 138731564
4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 136639108

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (CID 137297703) is 4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is Cc1cccc(Nc2nn(C3(CC#N)CCN(C(=O)O)CC3)c3cc[nH]c(=O)c23)c1.
What is the InChIKey of 4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is PZTFIOUFUKYCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14-3-2-4-15(13-14)24-18-17-16(5-10-23-19(17)28)27(25-18)21(6-9-22)7-11-26(12-8-21)20(29)30/h2-5,10,13H,6-8,11-12H2,1H3,(H,23,28)(H,24,25)(H,29,30).
What are the key properties of 4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?
4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 406.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137297703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).