4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide

C10H13ClN6O — CID 119068429

IUPAC4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCCc2cn[nH]n2)c1Cl
InChIInChI=1S/C10H13ClN6O/c1-6-8(11)9(17(2)15-6)10(18)12-4-3-7-5-13-16-14-7/h5H,3-4H2,1-2H3,(H,12,18)(H,13,14,16)
InChIKeyOVKBIYUQPVCEPX-UHFFFAOYSA-N
MW268.71 g/mol
LogP0.47
Rot. Bonds4

About 4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide

4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide (PubChem CID 119068429) has the molecular formula C10H13ClN6O and a molecular weight of 268.71 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide
PubChem CID119068429
Molecular FormulaC10H13ClN6O
Molecular Weight268.71 g/mol
Exact Mass268.08
IUPAC Name4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCCc2cn[nH]n2)c1Cl
InChIInChI=1S/C10H13ClN6O/c1-6-8(11)9(17(2)15-6)10(18)12-4-3-7-5-13-16-14-7/h5H,3-4H2,1-2H3,(H,12,18)(H,13,14,16)
InChIKeyOVKBIYUQPVCEPX-UHFFFAOYSA-N
XLogP0.47
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide (CID 119068429) is 4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NCCc2cn[nH]n2)c1Cl.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide?
The InChIKey is OVKBIYUQPVCEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6O/c1-6-8(11)9(17(2)15-6)10(18)12-4-3-7-5-13-16-14-7/h5H,3-4H2,1-2H3,(H,12,18)(H,13,14,16).
What are the key properties of 4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide has a molecular weight of 268.71 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-[2-(2H-triazol-4-yl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 119068429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).