N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide

C8H10ClF2N3O — CID 107490956

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(c1ccn[nH]1)N(CCCl)CC(F)F
InChIInChI=1S/C8H10ClF2N3O/c9-2-4-14(5-7(10)11)8(15)6-1-3-12-13-6/h1,3,7H,2,4-5H2,(H,12,13)
InChIKeyROVSXANEVOBFLE-UHFFFAOYSA-N
MW237.64 g/mol
LogP1.36
Rot. Bonds5

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide (PubChem CID 107490956) has the molecular formula C8H10ClF2N3O and a molecular weight of 237.64 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide
PubChem CID107490956
Molecular FormulaC8H10ClF2N3O
Molecular Weight237.64 g/mol
Exact Mass237.05
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(c1ccn[nH]1)N(CCCl)CC(F)F
InChIInChI=1S/C8H10ClF2N3O/c9-2-4-14(5-7(10)11)8(15)6-1-3-12-13-6/h1,3,7H,2,4-5H2,(H,12,13)
InChIKeyROVSXANEVOBFLE-UHFFFAOYSA-N
XLogP1.36
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide (CID 107490956) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide is O=C(c1ccn[nH]1)N(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ROVSXANEVOBFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF2N3O/c9-2-4-14(5-7(10)11)8(15)6-1-3-12-13-6/h1,3,7H,2,4-5H2,(H,12,13).
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 237.64 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 107490956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).