(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone

C35H33N5O3 — CID 5097283

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone
SMILESCc1ccc(C)c(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C35H33N5O3/c1-25-13-14-26(2)32(23-25)39-33(24-31(36-39)27-15-17-30(18-16-27)40(42)43)35(41)38-21-19-37(20-22-38)34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,23-24,34H,19-22H2,1-2H3
InChIKeyNITPEQDEHWUPGW-UHFFFAOYSA-N
MW571.68 g/mol
LogP6.61
Rot. Bonds7

About (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone (PubChem CID 5097283) has the molecular formula C35H33N5O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone
PubChem CID5097283
Molecular FormulaC35H33N5O3
Molecular Weight571.68 g/mol
Exact Mass571.26
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone
SMILESCc1ccc(C)c(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C35H33N5O3/c1-25-13-14-26(2)32(23-25)39-33(24-31(36-39)27-15-17-30(18-16-27)40(42)43)35(41)38-21-19-37(20-22-38)34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,23-24,34H,19-22H2,1-2H3
InChIKeyNITPEQDEHWUPGW-UHFFFAOYSA-N
XLogP6.61
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone
CID 42758480
N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3294656
ethyl 1-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3947040
1-(2,5-dimethylphenyl)-N-(2-fluorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 1053304
[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 4320538
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 7265359
(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
CID 42758695
[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 5030798
(4-benzhydrylpiperazin-1-yl)-[3-(furan-2-yl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
CID 1053847
N-benzhydryl-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754685
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone
CID 4240574
(4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
CID 42755403

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone (CID 5097283) is (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone is Cc1ccc(C)c(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone?
The InChIKey is NITPEQDEHWUPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O3/c1-25-13-14-26(2)32(23-25)39-33(24-31(36-39)27-15-17-30(18-16-27)40(42)43)35(41)38-21-19-37(20-22-38)34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,23-24,34H,19-22H2,1-2H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone has a molecular weight of 571.68 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 5097283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).