N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

C16H21ClFN3O — CID 142208017

IUPACN-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC1=C(CC(C)C)C=C(Cl)CC1
InChIInChI=1S/C16H21ClFN3O/c1-9(2)7-11-8-12(17)5-6-13(11)19-16(22)14-10(3)20-21(4)15(14)18/h8-9H,5-7H2,1-4H3,(H,19,22)
InChIKeyLPWXJJNHGCOGMJ-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.81
Rot. Bonds4

About N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 142208017) has the molecular formula C16H21ClFN3O and a molecular weight of 325.82 g/mol. Its IUPAC name is N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
PubChem CID142208017
Molecular FormulaC16H21ClFN3O
Molecular Weight325.82 g/mol
Exact Mass325.14
IUPAC NameN-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC1=C(CC(C)C)C=C(Cl)CC1
InChIInChI=1S/C16H21ClFN3O/c1-9(2)7-11-8-12(17)5-6-13(11)19-16(22)14-10(3)20-21(4)15(14)18/h8-9H,5-7H2,1-4H3,(H,19,22)
InChIKeyLPWXJJNHGCOGMJ-UHFFFAOYSA-N
XLogP3.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (CID 142208017) is N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)NC1=C(CC(C)C)C=C(Cl)CC1.
What is the InChIKey of N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is LPWXJJNHGCOGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O/c1-9(2)7-11-8-12(17)5-6-13(11)19-16(22)14-10(3)20-21(4)15(14)18/h8-9H,5-7H2,1-4H3,(H,19,22).
What are the key properties of N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 325.82 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 142208017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).