3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide

C14H17F2N3O — CID 174896700

IUPAC3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide
SMILESCC[C@]1(NC(=O)c2cn(C)nc2C(F)F)C=CC=CC1
InChIInChI=1S/C14H17F2N3O/c1-3-14(7-5-4-6-8-14)17-13(20)10-9-19(2)18-11(10)12(15)16/h4-7,9,12H,3,8H2,1-2H3,(H,17,20)/t14-/m0/s1
InChIKeyPQBKPZKHYCFZLL-AWEZNQCLSA-N
MW281.31 g/mol
LogP2.75
Rot. Bonds4

About 3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 174896700) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide
PubChem CID174896700
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide
SMILESCC[C@]1(NC(=O)c2cn(C)nc2C(F)F)C=CC=CC1
InChIInChI=1S/C14H17F2N3O/c1-3-14(7-5-4-6-8-14)17-13(20)10-9-19(2)18-11(10)12(15)16/h4-7,9,12H,3,8H2,1-2H3,(H,17,20)/t14-/m0/s1
InChIKeyPQBKPZKHYCFZLL-AWEZNQCLSA-N
XLogP2.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide (CID 174896700) is 3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide is CC[C@]1(NC(=O)c2cn(C)nc2C(F)F)C=CC=CC1.
What is the InChIKey of 3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is PQBKPZKHYCFZLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-3-14(7-5-4-6-8-14)17-13(20)10-9-19(2)18-11(10)12(15)16/h4-7,9,12H,3,8H2,1-2H3,(H,17,20)/t14-/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 281.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 174896700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).