3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile

C22H23N9O — CID 166859841

IUPAC3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CC=NN2C(O)N2CCN(c3nccc(-c4ccn[nH]4)n3)CC2)c1
InChIInChI=1S/C22H23N9O/c23-15-16-2-1-3-17(14-16)20-6-9-26-31(20)22(32)30-12-10-29(11-13-30)21-24-7-4-18(27-21)19-5-8-25-28-19/h1-5,7-9,14,20,22,32H,6,10-13H2,(H,25,28)/t20-,22?/m0/s1
InChIKeyVDPRWDBPTWJMAC-AIBWNMTMSA-N
MW429.49 g/mol
LogP1.57
Rot. Bonds5

About 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile

3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile (PubChem CID 166859841) has the molecular formula C22H23N9O and a molecular weight of 429.49 g/mol. Its IUPAC name is 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile
PubChem CID166859841
Molecular FormulaC22H23N9O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CC=NN2C(O)N2CCN(c3nccc(-c4ccn[nH]4)n3)CC2)c1
InChIInChI=1S/C22H23N9O/c23-15-16-2-1-3-17(14-16)20-6-9-26-31(20)22(32)30-12-10-29(11-13-30)21-24-7-4-18(27-21)19-5-8-25-28-19/h1-5,7-9,14,20,22,32H,6,10-13H2,(H,25,28)/t20-,22?/m0/s1
InChIKeyVDPRWDBPTWJMAC-AIBWNMTMSA-N
XLogP1.57
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859533
1-[2-[4-[(3S)-3-(3-cyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carboxamide
CID 166859812
3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile
CID 166747287
6-[4-[3-(3-cyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 146237528
5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
CID 166859571
3-fluoro-5-[2-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 170776244
2-[4-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-hydroxypropyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 166234338
2-[4-(1H-pyrazol-5-yl)phenyl]pyridine-4-carbonitrile
CID 56700738
3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile
CID 128974450
1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 166859303
[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134522247
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 166859392

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile (CID 166859841) is 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile is N#Cc1cccc([C@@H]2CC=NN2C(O)N2CCN(c3nccc(-c4ccn[nH]4)n3)CC2)c1.
What is the InChIKey of 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile?
The InChIKey is VDPRWDBPTWJMAC-AIBWNMTMSA-N. The full InChI is InChI=1S/C22H23N9O/c23-15-16-2-1-3-17(14-16)20-6-9-26-31(20)22(32)30-12-10-29(11-13-30)21-24-7-4-18(27-21)19-5-8-25-28-19/h1-5,7-9,14,20,22,32H,6,10-13H2,(H,25,28)/t20-,22?/m0/s1.
What are the key properties of 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile?
3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile has a molecular weight of 429.49 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile is sourced from PubChem (CID 166859841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).