(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone

C13H17ClN6O — CID 119064301

IUPAC(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCC(n3cnnc3)CC2)c1Cl
InChIInChI=1S/C13H17ClN6O/c1-9-11(14)12(18(2)17-9)13(21)19-5-3-10(4-6-19)20-7-15-16-8-20/h7-8,10H,3-6H2,1-2H3
InChIKeyCQZGDNYONRODPT-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.45
Rot. Bonds2

About (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone

(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone (PubChem CID 119064301) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
PubChem CID119064301
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCC(n3cnnc3)CC2)c1Cl
InChIInChI=1S/C13H17ClN6O/c1-9-11(14)12(18(2)17-9)13(21)19-5-3-10(4-6-19)20-7-15-16-8-20/h7-8,10H,3-6H2,1-2H3
InChIKeyCQZGDNYONRODPT-UHFFFAOYSA-N
XLogP1.45
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone (CID 119064301) is (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone is Cc1nn(C)c(C(=O)N2CCC(n3cnnc3)CC2)c1Cl.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The InChIKey is CQZGDNYONRODPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O/c1-9-11(14)12(18(2)17-9)13(21)19-5-3-10(4-6-19)20-7-15-16-8-20/h7-8,10H,3-6H2,1-2H3.
What are the key properties of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone has a molecular weight of 308.77 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 119064301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).