4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile

C14H13ClN4O — CID 164718581

IUPAC4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(CC2CC2)cc1C(O)c1cccnc1Cl
InChIInChI=1S/C14H13ClN4O/c15-14-10(2-1-5-17-14)13(20)11-8-19(7-9-3-4-9)18-12(11)6-16/h1-2,5,8-9,13,20H,3-4,7H2
InChIKeyCCKCJJMJYVUXGA-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.29
Rot. Bonds4

About 4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile

4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile (PubChem CID 164718581) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
PubChem CID164718581
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(CC2CC2)cc1C(O)c1cccnc1Cl
InChIInChI=1S/C14H13ClN4O/c15-14-10(2-1-5-17-14)13(20)11-8-19(7-9-3-4-9)18-12(11)6-16/h1-2,5,8-9,13,20H,3-4,7H2
InChIKeyCCKCJJMJYVUXGA-UHFFFAOYSA-N
XLogP2.29
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile (CID 164718581) is 4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile is N#Cc1nn(CC2CC2)cc1C(O)c1cccnc1Cl.
What is the InChIKey of 4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile?
The InChIKey is CCKCJJMJYVUXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c15-14-10(2-1-5-17-14)13(20)11-8-19(7-9-3-4-9)18-12(11)6-16/h1-2,5,8-9,13,20H,3-4,7H2.
What are the key properties of 4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile?
4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile has a molecular weight of 288.74 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 164718581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).