2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide

C29H32N6O2 — CID 46434400

IUPAC2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)C1CC(C(=O)NCc2ccccc2CN2CCN(c3ccccc3)CC2)=NN1c1ccccc1
InChIInChI=1S/C29H32N6O2/c30-28(36)27-19-26(32-35(27)25-13-5-2-6-14-25)29(37)31-20-22-9-7-8-10-23(22)21-33-15-17-34(18-16-33)24-11-3-1-4-12-24/h1-14,27H,15-21H2,(H2,30,36)(H,31,37)
InChIKeyJXTCISBGBZTUHH-UHFFFAOYSA-N
MW496.62 g/mol
LogP2.75
Rot. Bonds8

About 2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide

2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 46434400) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID46434400
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)C1CC(C(=O)NCc2ccccc2CN2CCN(c3ccccc3)CC2)=NN1c1ccccc1
InChIInChI=1S/C29H32N6O2/c30-28(36)27-19-26(32-35(27)25-13-5-2-6-14-25)29(37)31-20-22-9-7-8-10-23(22)21-33-15-17-34(18-16-33)24-11-3-1-4-12-24/h1-14,27H,15-21H2,(H2,30,36)(H,31,37)
InChIKeyJXTCISBGBZTUHH-UHFFFAOYSA-N
XLogP2.75
TPSA94.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-5-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 37287052
(3R)-5-N-(furan-3-ylmethyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94066190
N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
CID 39173441
(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride
CID 119902129
5-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46566773
(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94562873
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
(3R)-2-phenyl-5-N-(1H-pyrazol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 95583461
2-(difluoromethoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 39172415
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
(3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 52503104
N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 39172108

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide (CID 46434400) is 2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)C1CC(C(=O)NCc2ccccc2CN2CCN(c3ccccc3)CC2)=NN1c1ccccc1.
What is the InChIKey of 2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is JXTCISBGBZTUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c30-28(36)27-19-26(32-35(27)25-13-5-2-6-14-25)29(37)31-20-22-9-7-8-10-23(22)21-33-15-17-34(18-16-33)24-11-3-1-4-12-24/h1-14,27H,15-21H2,(H2,30,36)(H,31,37).
What are the key properties of 2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 496.62 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 46434400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).