(3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide

C17H18N4O2S — CID 51932851

IUPAC(3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCN(Cc1ccsc1)C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C17H18N4O2S/c1-20(10-12-7-8-24-11-12)17(23)14-9-15(16(18)22)21(19-14)13-5-3-2-4-6-13/h2-8,11,15H,9-10H2,1H3,(H2,18,22)/t15-/m0/s1
InChIKeyWDLOPKLEZSPXGM-HNNXBMFYSA-N
MW342.42 g/mol
LogP1.83
Rot. Bonds5

About (3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 51932851) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID51932851
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCN(Cc1ccsc1)C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C17H18N4O2S/c1-20(10-12-7-8-24-11-12)17(23)14-9-15(16(18)22)21(19-14)13-5-3-2-4-6-13/h2-8,11,15H,9-10H2,1H3,(H2,18,22)/t15-/m0/s1
InChIKeyWDLOPKLEZSPXGM-HNNXBMFYSA-N
XLogP1.83
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 51932852
5-N-methyl-2-phenyl-5-N-(pyridin-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 86924728
(3R)-2-phenyl-5-N-(2-thiophen-3-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 51938051
(3S)-5-N-(furan-2-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36619318
(3S)-5-N-methyl-5-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 38303849
(3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 37288223
5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 42950316
tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97310855
5-N-[(5-bromo-2-fluorophenyl)methyl]-2-(4-fluorophenyl)-5-N-methyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55579562
2,5-diphenyl-3,4-dihydropyrazole-3-carboxamide
CID 175059714
5-N-benzhydryl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46577919
prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 94026024

Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 51932851) is (3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide is CN(Cc1ccsc1)C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is WDLOPKLEZSPXGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-20(10-12-7-8-24-11-12)17(23)14-9-15(16(18)22)21(19-14)13-5-3-2-4-6-13/h2-8,11,15H,9-10H2,1H3,(H2,18,22)/t15-/m0/s1.
What are the key properties of (3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 342.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-methyl-2-phenyl-5-N-(thiophen-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 51932851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).