(3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C18H16N4O4 — CID 39999399

IUPAC(3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@H]1CC(C(=O)Nc2ccc3c(c2)OCO3)=NN1c1ccccc1
InChIInChI=1S/C18H16N4O4/c19-17(23)14-9-13(21-22(14)12-4-2-1-3-5-12)18(24)20-11-6-7-15-16(8-11)26-10-25-15/h1-8,14H,9-10H2,(H2,19,23)(H,20,24)/t14-/m1/s1
InChIKeyQCMJXECXWJWTRP-CQSZACIVSA-N
MW352.35 g/mol
LogP1.47
Rot. Bonds4

About (3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

(3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 39999399) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID39999399
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@H]1CC(C(=O)Nc2ccc3c(c2)OCO3)=NN1c1ccccc1
InChIInChI=1S/C18H16N4O4/c19-17(23)14-9-13(21-22(14)12-4-2-1-3-5-12)18(24)20-11-6-7-15-16(8-11)26-10-25-15/h1-8,14H,9-10H2,(H2,19,23)(H,20,24)/t14-/m1/s1
InChIKeyQCMJXECXWJWTRP-CQSZACIVSA-N
XLogP1.47
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999402
5-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43051600
5-N-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55561159
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
(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
5-N-benzhydryl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46577919
(2R)-1-N-(1,3-benzodioxol-5-yl)-2,3-dihydroindole-1,2-dicarboxamide
CID 41429186
(3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36590160
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989
(3S)-5-(morpholine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 36619986

Frequently Asked Questions

What is the IUPAC name of (3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 39999399) is (3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)[C@H]1CC(C(=O)Nc2ccc3c(c2)OCO3)=NN1c1ccccc1.
What is the InChIKey of (3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is QCMJXECXWJWTRP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16N4O4/c19-17(23)14-9-13(21-22(14)12-4-2-1-3-5-12)18(24)20-11-6-7-15-16(8-11)26-10-25-15/h1-8,14H,9-10H2,(H2,19,23)(H,20,24)/t14-/m1/s1.
What are the key properties of (3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
(3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 352.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 39999399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).