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

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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).