(3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C22H22N6O2 — CID 37287052

IUPAC(3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)NCc2ccccc2Cn2ccnc2)=NN1c1ccccc1
InChIInChI=1S/C22H22N6O2/c23-21(29)20-12-19(26-28(20)18-8-2-1-3-9-18)22(30)25-13-16-6-4-5-7-17(16)14-27-11-10-24-15-27/h1-11,15,20H,12-14H2,(H2,23,29)(H,25,30)/t20-/m0/s1
InChIKeyXUFDTLHVURYWHT-FQEVSTJZSA-N
MW402.46 g/mol
LogP1.67
Rot. Bonds7

About (3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 37287052) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID37287052
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)NCc2ccccc2Cn2ccnc2)=NN1c1ccccc1
InChIInChI=1S/C22H22N6O2/c23-21(29)20-12-19(26-28(20)18-8-2-1-3-9-18)22(30)25-13-16-6-4-5-7-17(16)14-27-11-10-24-15-27/h1-11,15,20H,12-14H2,(H2,23,29)(H,25,30)/t20-/m0/s1
InChIKeyXUFDTLHVURYWHT-FQEVSTJZSA-N
XLogP1.67
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56521489
2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46434400
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94562873
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 24676373
2-(cyclopropylmethylamino)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 119838755
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
(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
(3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 52509242
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-quinolin-8-ylacetamide
CID 55507398
5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56524247

Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 37287052) is (3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)[C@@H]1CC(C(=O)NCc2ccccc2Cn2ccnc2)=NN1c1ccccc1.
What is the InChIKey of (3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is XUFDTLHVURYWHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-21(29)20-12-19(26-28(20)18-8-2-1-3-9-18)22(30)25-13-16-6-4-5-7-17(16)14-27-11-10-24-15-27/h1-11,15,20H,12-14H2,(H2,23,29)(H,25,30)/t20-/m0/s1.
What are the key properties of (3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 402.46 g/mol, XLogP of 1.67, 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-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 37287052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).