(3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide

C18H22FN5O3 — CID 97185167

IUPAC(3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1C(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1
InChIInChI=1S/C18H22FN5O3/c1-22(2)18(27)14-4-3-9-23(14)17(26)13-10-15(16(20)25)24(21-13)12-7-5-11(19)6-8-12/h5-8,14-15H,3-4,9-10H2,1-2H3,(H2,20,25)/t14-,15+/m0/s1
InChIKeyBSTWENNYPYPAFQ-LSDHHAIUSA-N
MW375.40 g/mol
LogP0.32
Rot. Bonds4

About (3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide

(3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide (PubChem CID 97185167) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is (3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
PubChem CID97185167
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name(3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1C(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1
InChIInChI=1S/C18H22FN5O3/c1-22(2)18(27)14-4-3-9-23(14)17(26)13-10-15(16(20)25)24(21-13)12-7-5-11(19)6-8-12/h5-8,14-15H,3-4,9-10H2,1-2H3,(H2,20,25)/t14-,15+/m0/s1
InChIKeyBSTWENNYPYPAFQ-LSDHHAIUSA-N
XLogP0.32
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 86958458
(3S)-2-phenyl-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 51934177
(3R)-2-phenyl-5-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 51942518
1-(2-fluoropyridine-3-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 107358837
1-(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)piperidine-2-carboxamide
CID 112814319
5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 112836577
5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 42889427
(2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 55571947
(3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94171786
5-N-[(5-bromo-2-fluorophenyl)methyl]-2-(4-fluorophenyl)-5-N-methyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55579562
(3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 51949549

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide (CID 97185167) is (3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for (3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide is CN(C)C(=O)[C@@H]1CCCN1C(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1.
What is the InChIKey of (3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is BSTWENNYPYPAFQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-22(2)18(27)14-4-3-9-23(14)17(26)13-10-15(16(20)25)24(21-13)12-7-5-11(19)6-8-12/h5-8,14-15H,3-4,9-10H2,1-2H3,(H2,20,25)/t14-,15+/m0/s1.
What are the key properties of (3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide?
(3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 97185167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).