5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide

C16H17ClFN3O2 — CID 30823116

IUPAC5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H17ClFN3O2/c1-10-14(16(22)19-9-13-3-2-8-23-13)15(17)21(20-10)12-6-4-11(18)5-7-12/h4-7,13H,2-3,8-9H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyJPMUIENXRSMASM-ZDUSSCGKSA-N
MW337.78 g/mol
LogP2.88
Rot. Bonds4

About 5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide

5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 30823116) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
PubChem CID30823116
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H17ClFN3O2/c1-10-14(16(22)19-9-13-3-2-8-23-13)15(17)21(20-10)12-6-4-11(18)5-7-12/h4-7,13H,2-3,8-9H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyJPMUIENXRSMASM-ZDUSSCGKSA-N
XLogP2.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 83285028
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 44762278
N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8923689
5-chloro-1-(4-fluorophenyl)-3-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrazole-4-carboxamide
CID 51187032
4-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42906161
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 18160313
1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-3,5-dipropylpyrazole-4-carboxamide
CID 42818108
5-chloro-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methylpyrazole-4-carboxamide
CID 27649949
1-benzyl-5-chloro-3-methyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide
CID 26724725
3-[1-(4-fluorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93328746
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92873032

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide (CID 30823116) is 5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is JPMUIENXRSMASM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-10-14(16(22)19-9-13-3-2-8-23-13)15(17)21(20-10)12-6-4-11(18)5-7-12/h4-7,13H,2-3,8-9H2,1H3,(H,19,22)/t13-/m0/s1.
What are the key properties of 5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide?
5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 337.78 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 30823116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).