(3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C19H18N4O4 — CID 39999402

IUPAC(3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)Nc2ccc3c(c2)OCCO3)=NN1c1ccccc1
InChIInChI=1S/C19H18N4O4/c20-18(24)15-11-14(22-23(15)13-4-2-1-3-5-13)19(25)21-12-6-7-16-17(10-12)27-9-8-26-16/h1-7,10,15H,8-9,11H2,(H2,20,24)(H,21,25)/t15-/m0/s1
InChIKeyDCCNUGLTKYBKLC-HNNXBMFYSA-N
MW366.38 g/mol
LogP1.52
Rot. Bonds4

About (3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 39999402) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID39999402
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)Nc2ccc3c(c2)OCCO3)=NN1c1ccccc1
InChIInChI=1S/C19H18N4O4/c20-18(24)15-11-14(22-23(15)13-4-2-1-3-5-13)19(25)21-12-6-7-16-17(10-12)27-9-8-26-16/h1-7,10,15H,8-9,11H2,(H2,20,24)(H,21,25)/t15-/m0/s1
InChIKeyDCCNUGLTKYBKLC-HNNXBMFYSA-N
XLogP1.52
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999399
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
5-N-(5-chloro-2-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55571841
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
5-N-benzhydryl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46577919
(3S)-5-(morpholine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 36619986
(3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36590160
(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94562873
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989

Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 39999402) is (3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)[C@@H]1CC(C(=O)Nc2ccc3c(c2)OCCO3)=NN1c1ccccc1.
What is the InChIKey of (3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is DCCNUGLTKYBKLC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N4O4/c20-18(24)15-11-14(22-23(15)13-4-2-1-3-5-13)19(25)21-12-6-7-16-17(10-12)27-9-8-26-16/h1-7,10,15H,8-9,11H2,(H2,20,24)(H,21,25)/t15-/m0/s1.
What are the key properties of (3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 366.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 39999402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).