(3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H23FN4O — CID 120936507

IUPAC(3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cc(F)ccc1CCNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H23FN4O/c1-12-7-15(19)4-3-13(12)5-6-21-18(24)17-10-20-9-16(17)14-8-22-23(2)11-14/h3-4,7-8,11,16-17,20H,5-6,9-10H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyXHKRUOBPYPRMIO-SJORKVTESA-N
MW330.41 g/mol
LogP1.53
Rot. Bonds5

About (3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120936507) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120936507
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cc(F)ccc1CCNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H23FN4O/c1-12-7-15(19)4-3-13(12)5-6-21-18(24)17-10-20-9-16(17)14-8-22-23(2)11-14/h3-4,7-8,11,16-17,20H,5-6,9-10H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyXHKRUOBPYPRMIO-SJORKVTESA-N
XLogP1.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[2-(3,5-dimethylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934638
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71856953
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920516
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120934969
(3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923728
(3R,4S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931713
(3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120942216
(3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925968
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
(3R,4S)-N-[2-(2,6-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925817

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120936507) is (3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1cc(F)ccc1CCNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is XHKRUOBPYPRMIO-SJORKVTESA-N. The full InChI is InChI=1S/C18H23FN4O/c1-12-7-15(19)4-3-13(12)5-6-21-18(24)17-10-20-9-16(17)14-8-22-23(2)11-14/h3-4,7-8,11,16-17,20H,5-6,9-10H2,1-2H3,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120936507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).