1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile

C17H24N4O2 — CID 167928688

IUPAC1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESCn1cc([C@@H]2CN(C(=O)C3(C#N)CCCCC3)C[C@H]2CO)cn1
InChIInChI=1S/C17H24N4O2/c1-20-8-13(7-19-20)15-10-21(9-14(15)11-22)16(23)17(12-18)5-3-2-4-6-17/h7-8,14-15,22H,2-6,9-11H2,1H3/t14-,15-/m0/s1
InChIKeyRXXDYBBYJLEDFK-GJZGRUSLSA-N
MW316.40 g/mol
LogP1.43
Rot. Bonds3

About 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile

1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile (PubChem CID 167928688) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
PubChem CID167928688
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESCn1cc([C@@H]2CN(C(=O)C3(C#N)CCCCC3)C[C@H]2CO)cn1
InChIInChI=1S/C17H24N4O2/c1-20-8-13(7-19-20)15-10-21(9-14(15)11-22)16(23)17(12-18)5-3-2-4-6-17/h7-8,14-15,22H,2-6,9-11H2,1H3/t14-,15-/m0/s1
InChIKeyRXXDYBBYJLEDFK-GJZGRUSLSA-N
XLogP1.43
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile 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

3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 120581524
1-(3,4-dihydroxypyrrolidine-1-carbonyl)cyclohexane-1-carbonitrile
CID 106669285
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 120581532
(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide
CID 138019031
1-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]cycloheptane-1-carbonitrile
CID 102932743
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
CID 120762402
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
CID 138996790
[(3S,4R)-1-(cyclohexylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 120581540
2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581523
2-(2,3-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581505
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004042
[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004048

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile (CID 167928688) is 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile is Cn1cc([C@@H]2CN(C(=O)C3(C#N)CCCCC3)C[C@H]2CO)cn1.
What is the InChIKey of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile?
The InChIKey is RXXDYBBYJLEDFK-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-20-8-13(7-19-20)15-10-21(9-14(15)11-22)16(23)17(12-18)5-3-2-4-6-17/h7-8,14-15,22H,2-6,9-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile?
1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile has a molecular weight of 316.40 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 167928688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).