[3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone

C16H19ClN4O — CID 46226046

IUPAC[3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(Nc3ccc(Cl)cc3)n[nH]2)C1
InChIInChI=1S/C16H19ClN4O/c1-11-3-2-8-21(10-11)16(22)14-9-15(20-19-14)18-13-6-4-12(17)5-7-13/h4-7,9,11H,2-3,8,10H2,1H3,(H2,18,19,20)
InChIKeyRHVYRXNLGSDCED-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.68
Rot. Bonds3

About [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone

[3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 46226046) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID46226046
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name[3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(Nc3ccc(Cl)cc3)n[nH]2)C1
InChIInChI=1S/C16H19ClN4O/c1-11-3-2-8-21(10-11)16(22)14-9-15(20-19-14)18-13-6-4-12(17)5-7-13/h4-7,9,11H,2-3,8,10H2,1H3,(H2,18,19,20)
InChIKeyRHVYRXNLGSDCED-UHFFFAOYSA-N
XLogP3.68
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone (CID 46226046) is [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2cc(Nc3ccc(Cl)cc3)n[nH]2)C1.
What is the InChIKey of [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is RHVYRXNLGSDCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-11-3-2-8-21(10-11)16(22)14-9-15(20-19-14)18-13-6-4-12(17)5-7-13/h4-7,9,11H,2-3,8,10H2,1H3,(H2,18,19,20).
What are the key properties of [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone?
[3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 318.81 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 46226046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).