3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide

C12H14F2N4O — CID 143664094

IUPAC3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2=CCCNC=C2)c(C(F)F)n1
InChIInChI=1S/C12H14F2N4O/c1-18-7-9(10(17-18)11(13)14)12(19)16-8-3-2-5-15-6-4-8/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,19)
InChIKeyQQQJSVHWRAUHRO-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.48
Rot. Bonds3

About 3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 143664094) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide
PubChem CID143664094
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2=CCCNC=C2)c(C(F)F)n1
InChIInChI=1S/C12H14F2N4O/c1-18-7-9(10(17-18)11(13)14)12(19)16-8-3-2-5-15-6-4-8/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,19)
InChIKeyQQQJSVHWRAUHRO-UHFFFAOYSA-N
XLogP1.48
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide (CID 143664094) is 3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC2=CCCNC=C2)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is QQQJSVHWRAUHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c1-18-7-9(10(17-18)11(13)14)12(19)16-8-3-2-5-15-6-4-8/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,19).
What are the key properties of 3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 268.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 143664094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).