(3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide

C22H17F2N3O — CID 1234181

IUPAC(3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccccc1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H17F2N3O/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h1-13,21H,14H2,(H,25,28)/t21-/m0/s1
InChIKeyWQXFMDRKTHGKBR-NRFANRHFSA-N
MW377.39 g/mol
LogP5.35
Rot. Bonds3

About (3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide

(3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 1234181) has the molecular formula C22H17F2N3O and a molecular weight of 377.39 g/mol. Its IUPAC name is (3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name(3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID1234181
Molecular FormulaC22H17F2N3O
Molecular Weight377.39 g/mol
Exact Mass377.13
IUPAC Name(3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccccc1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H17F2N3O/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h1-13,21H,14H2,(H,25,28)/t21-/m0/s1
InChIKeyWQXFMDRKTHGKBR-NRFANRHFSA-N
XLogP5.35
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of (3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 1234181) is (3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for (3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for (3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccccc1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is WQXFMDRKTHGKBR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17F2N3O/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h1-13,21H,14H2,(H,25,28)/t21-/m0/s1.
What are the key properties of (3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide?
(3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 377.39 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-bis(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 1234181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).