(3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide

C17H21FN4O3 — CID 94171786

IUPAC(3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESC[C@H](NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)[C@H]1CCCO1
InChIInChI=1S/C17H21FN4O3/c1-10(15-3-2-8-25-15)20-17(24)13-9-14(16(19)23)22(21-13)12-6-4-11(18)5-7-12/h4-7,10,14-15H,2-3,8-9H2,1H3,(H2,19,23)(H,20,24)/t10-,14-,15+/m0/s1
InChIKeyGNPABKTZURRNQV-NZVBXONLSA-N
MW348.38 g/mol
LogP0.93
Rot. Bonds5

About (3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 94171786) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID94171786
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name(3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESC[C@H](NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)[C@H]1CCCO1
InChIInChI=1S/C17H21FN4O3/c1-10(15-3-2-8-25-15)20-17(24)13-9-14(16(19)23)22(21-13)12-6-4-11(18)5-7-12/h4-7,10,14-15H,2-3,8-9H2,1H3,(H2,19,23)(H,20,24)/t10-,14-,15+/m0/s1
InChIKeyGNPABKTZURRNQV-NZVBXONLSA-N
XLogP0.93
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
4-(4-fluorophenyl)-N-[1-(oxolan-2-yl)ethyl]piperazine-1-carboxamide
CID 134006673
6-fluoro-N-[1-(oxolan-2-yl)ethyl]pyridine-3-carboxamide
CID 63971995
5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-2,5-dicarboxamide
CID 98786018
2,3,4,5,6-pentafluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 6466404
(3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36629644
3-(4-fluorophenyl)-5-methyl-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 35261820
6-oxo-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 35222787
3-(4-fluorophenyl)-5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 35261814
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989
3-amino-N-[1-(oxolan-2-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 64523047
5-N-benzhydryl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46577919

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide (CID 94171786) is (3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide is C[C@H](NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)[C@H]1CCCO1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is GNPABKTZURRNQV-NZVBXONLSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-10(15-3-2-8-25-15)20-17(24)13-9-14(16(19)23)22(21-13)12-6-4-11(18)5-7-12/h4-7,10,14-15H,2-3,8-9H2,1H3,(H2,19,23)(H,20,24)/t10-,14-,15+/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 348.38 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 94171786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).