(3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C20H22N4O4 — CID 39999616

IUPAC(3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)c1
InChIInChI=1S/C20H22N4O4/c1-27-15-8-9-18(28-2)13(10-15)12-22-20(26)16-11-17(19(21)25)24(23-16)14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H2,21,25)(H,22,26)/t17-/m0/s1
InChIKeyZKTBLRXNHHTDKW-KRWDZBQOSA-N
MW382.42 g/mol
LogP1.44
Rot. Bonds7

About (3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 39999616) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID39999616
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name(3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)c1
InChIInChI=1S/C20H22N4O4/c1-27-15-8-9-18(28-2)13(10-15)12-22-20(26)16-11-17(19(21)25)24(23-16)14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H2,21,25)(H,22,26)/t17-/m0/s1
InChIKeyZKTBLRXNHHTDKW-KRWDZBQOSA-N
XLogP1.44
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56524247
5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 46549204
(3S)-5-N-(2-phenoxyethyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 32935230
2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46434400
(3R)-5-N-(furan-3-ylmethyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94066190
5-N-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55561620
ethyl 2-phenyl-3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 56507617
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
(3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 52509242
5-N-[(2,5-dimethoxyphenyl)methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353994
(3R)-5-N-(4-methyl-2-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36623786
5-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 55632538

Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 39999616) is (3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is COc1ccc(OC)c(CNC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)c1.
What is the InChIKey of (3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is ZKTBLRXNHHTDKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-27-15-8-9-18(28-2)13(10-15)12-22-20(26)16-11-17(19(21)25)24(23-16)14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H2,21,25)(H,22,26)/t17-/m0/s1.
What are the key properties of (3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 382.42 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 39999616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).