3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide

C17H18ClF2N3O — CID 138992310

IUPAC3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cc(-c2ccccc2Cl)n[nH]1
InChIInChI=1S/C17H18ClF2N3O/c18-13-4-2-1-3-12(13)14-9-15(23-22-14)16(24)21-10-11-5-7-17(19,20)8-6-11/h1-4,9,11H,5-8,10H2,(H,21,24)(H,22,23)
InChIKeyJZQBMPPYWJHTBK-UHFFFAOYSA-N
MW353.80 g/mol
LogP4.29
Rot. Bonds4

About 3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide

3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 138992310) has the molecular formula C17H18ClF2N3O and a molecular weight of 353.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID138992310
Molecular FormulaC17H18ClF2N3O
Molecular Weight353.80 g/mol
Exact Mass353.11
IUPAC Name3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cc(-c2ccccc2Cl)n[nH]1
InChIInChI=1S/C17H18ClF2N3O/c18-13-4-2-1-3-12(13)14-9-15(23-22-14)16(24)21-10-11-5-7-17(19,20)8-6-11/h1-4,9,11H,5-8,10H2,(H,21,24)(H,22,23)
InChIKeyJZQBMPPYWJHTBK-UHFFFAOYSA-N
XLogP4.29
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide (CID 138992310) is 3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1cc(-c2ccccc2Cl)n[nH]1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is JZQBMPPYWJHTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O/c18-13-4-2-1-3-12(13)14-9-15(23-22-14)16(24)21-10-11-5-7-17(19,20)8-6-11/h1-4,9,11H,5-8,10H2,(H,21,24)(H,22,23).
What are the key properties of 3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide?
3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 353.80 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(4,4-difluorocyclohexyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 138992310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).