N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide

C9H12ClF2N3O — CID 107491265

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N(CCCl)CC(F)F
InChIInChI=1S/C9H12ClF2N3O/c1-14-7(2-4-13-14)9(16)15(5-3-10)6-8(11)12/h2,4,8H,3,5-6H2,1H3
InChIKeyUGGVDMMBFJKWDY-UHFFFAOYSA-N
MW251.66 g/mol
LogP1.37
Rot. Bonds5

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide (PubChem CID 107491265) has the molecular formula C9H12ClF2N3O and a molecular weight of 251.66 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide
PubChem CID107491265
Molecular FormulaC9H12ClF2N3O
Molecular Weight251.66 g/mol
Exact Mass251.06
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N(CCCl)CC(F)F
InChIInChI=1S/C9H12ClF2N3O/c1-14-7(2-4-13-14)9(16)15(5-3-10)6-8(11)12/h2,4,8H,3,5-6H2,1H3
InChIKeyUGGVDMMBFJKWDY-UHFFFAOYSA-N
XLogP1.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.66
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide (CID 107491265) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide?
The InChIKey is UGGVDMMBFJKWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2N3O/c1-14-7(2-4-13-14)9(16)15(5-3-10)6-8(11)12/h2,4,8H,3,5-6H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide has a molecular weight of 251.66 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 107491265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).