(3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C18H16N6O2 — CID 36590160

IUPAC(3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)Nc2nc3ccccc3[nH]2)=NN1c1ccccc1
InChIInChI=1S/C18H16N6O2/c19-16(25)15-10-14(23-24(15)11-6-2-1-3-7-11)17(26)22-18-20-12-8-4-5-9-13(12)21-18/h1-9,15H,10H2,(H2,19,25)(H2,20,21,22,26)/t15-/m0/s1
InChIKeyYOONKPMFSMMRBI-HNNXBMFYSA-N
MW348.37 g/mol
LogP1.62
Rot. Bonds4

About (3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 36590160) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is (3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID36590160
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name(3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)Nc2nc3ccccc3[nH]2)=NN1c1ccccc1
InChIInChI=1S/C18H16N6O2/c19-16(25)15-10-14(23-24(15)11-6-2-1-3-7-11)17(26)22-18-20-12-8-4-5-9-13(12)21-18/h1-9,15H,10H2,(H2,19,25)(H2,20,21,22,26)/t15-/m0/s1
InChIKeyYOONKPMFSMMRBI-HNNXBMFYSA-N
XLogP1.62
TPSA116.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
5-N-(5-chloro-2-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55571841
(3S)-5-N-(5-methyl-2-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36623710
5-N-benzhydryl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46577919
5-N-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55561159
(3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999402
(3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999399
5-N-(6-methoxy-3-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46548689
5-N-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 166190072
5-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 134022863
5-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43051600
(3S)-N-(1H-benzimidazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 42234783

Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 36590160) is (3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)[C@@H]1CC(C(=O)Nc2nc3ccccc3[nH]2)=NN1c1ccccc1.
What is the InChIKey of (3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is YOONKPMFSMMRBI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N6O2/c19-16(25)15-10-14(23-24(15)11-6-2-1-3-7-11)17(26)22-18-20-12-8-4-5-9-13(12)21-18/h1-9,15H,10H2,(H2,19,25)(H2,20,21,22,26)/t15-/m0/s1.
What are the key properties of (3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 348.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 36590160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).