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

C16H18ClFN4O — CID 97249008

IUPACN-[[(2R,3R)-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+/m1/s1
InChIKeyYFZDHXWTVBHDHC-ABAIWWIYSA-N
MW336.80 g/mol
LogP2.62
Rot. Bonds4

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

N-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 97249008) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is N-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID97249008
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC NameN-[[(2R,3R)-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+/m1/s1
InChIKeyYFZDHXWTVBHDHC-ABAIWWIYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide (CID 97249008) is N-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[(2R,3R)-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,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is YFZDHXWTVBHDHC-ABAIWWIYSA-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+/m1/s1.
What are the key properties of N-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
N-[[(2R,3R)-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,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 97249008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).