N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide

C16H18ClFN4O — CID 97249009

IUPACN-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
SMILESCN1CC[C@@H](CNC(=O)c2ccn[nH]2)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H18ClFN4O/c1-22-7-5-11(9-19-16(23)14-4-6-20-21-14)15(22)10-2-3-12(17)13(18)8-10/h2-4,6,8,11,15H,5,7,9H2,1H3,(H,19,23)(H,20,21)/t11-,15-/m0/s1
InChIKeyYFZDHXWTVBHDHC-NHYWBVRUSA-N
MW336.80 g/mol
LogP2.62
Rot. Bonds4

About N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide

N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 97249009) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID97249009
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC NameN-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
SMILESCN1CC[C@@H](CNC(=O)c2ccn[nH]2)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H18ClFN4O/c1-22-7-5-11(9-19-16(23)14-4-6-20-21-14)15(22)10-2-3-12(17)13(18)8-10/h2-4,6,8,11,15H,5,7,9H2,1H3,(H,19,23)(H,20,21)/t11-,15-/m0/s1
InChIKeyYFZDHXWTVBHDHC-NHYWBVRUSA-N
XLogP2.62
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-amino-6-methyl-2-oxo-5-(1H-pyrazol-5-yl)-1,2-dihydro-3-pyridinyl]-4-chlorobenzenecarboxamide
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(S)-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-1H-pyrazole-3-carboxamide
CID 70655902
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CID 122703588
US10022354, Example 156
CID 121279662
US10022354, Example 155
CID 121279664
US10022354, Example 157
CID 121279666
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 3221280
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide
CID 3221281
3-(2,4-dichlorophenyl)-N-isobutyl-1H-pyrazole-5-carboxamide
CID 19509990
3-(2,4-dichlorophenyl)-N-isopentyl-1H-pyrazole-5-carboxamide
CID 24178176
N-[1-[[1-(4-chlorophenyl)cyclohexyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;hydrochloride
CID 44522203

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide (CID 97249009) is N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide is CN1CC[C@@H](CNC(=O)c2ccn[nH]2)[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is YFZDHXWTVBHDHC-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-22-7-5-11(9-19-16(23)14-4-6-20-21-14)15(22)10-2-3-12(17)13(18)8-10/h2-4,6,8,11,15H,5,7,9H2,1H3,(H,19,23)(H,20,21)/t11-,15-/m0/s1.
What are the key properties of N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 336.80 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 97249009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).