5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide

C13H18ClF2N3O2 — CID 57335713

IUPAC5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide
SMILESCC1CCC(CN(C)C(=O)c2c(C(F)F)nn(C)c2Cl)O1
InChIInChI=1S/C13H18ClF2N3O2/c1-7-4-5-8(21-7)6-18(2)13(20)9-10(12(15)16)17-19(3)11(9)14/h7-8,12H,4-6H2,1-3H3
InChIKeyNJHKTEHOFXOQKU-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.65
Rot. Bonds4

About 5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide

5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide (PubChem CID 57335713) has the molecular formula C13H18ClF2N3O2 and a molecular weight of 321.76 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide
PubChem CID57335713
Molecular FormulaC13H18ClF2N3O2
Molecular Weight321.76 g/mol
Exact Mass321.11
IUPAC Name5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide
SMILESCC1CCC(CN(C)C(=O)c2c(C(F)F)nn(C)c2Cl)O1
InChIInChI=1S/C13H18ClF2N3O2/c1-7-4-5-8(21-7)6-18(2)13(20)9-10(12(15)16)17-19(3)11(9)14/h7-8,12H,4-6H2,1-3H3
InChIKeyNJHKTEHOFXOQKU-UHFFFAOYSA-N
XLogP2.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide (CID 57335713) is 5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide is CC1CCC(CN(C)C(=O)c2c(C(F)F)nn(C)c2Cl)O1.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is NJHKTEHOFXOQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N3O2/c1-7-4-5-8(21-7)6-18(2)13(20)9-10(12(15)16)17-19(3)11(9)14/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide?
5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 321.76 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-N,1-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 57335713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).