(1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C26H23N5O3 — CID 26287013

IUPAC(1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H23N5O3/c32-26(29-17-15-28(16-18-29)23-13-7-8-14-24(23)31(33)34)22-19-30(21-11-5-2-6-12-21)27-25(22)20-9-3-1-4-10-20/h1-14,19H,15-18H2
InChIKeyJAFPSNHIYCRXCJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.41
Rot. Bonds5

About (1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

(1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 26287013) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID26287013
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name(1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H23N5O3/c32-26(29-17-15-28(16-18-29)23-13-7-8-14-24(23)31(33)34)22-19-30(21-11-5-2-6-12-21)27-25(22)20-9-3-1-4-10-20/h1-14,19H,15-18H2
InChIKeyJAFPSNHIYCRXCJ-UHFFFAOYSA-N
XLogP4.41
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.41
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

(1,3-diphenylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2475806
[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 26199829
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
cyclopropyl-[4-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 17430545
[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860
(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9397141
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 26782974
(1,3-diphenylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226122
(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3470522

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 26287013) is (1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is JAFPSNHIYCRXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c32-26(29-17-15-28(16-18-29)23-13-7-8-14-24(23)31(33)34)22-19-30(21-11-5-2-6-12-21)27-25(22)20-9-3-1-4-10-20/h1-14,19H,15-18H2.
What are the key properties of (1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
(1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 453.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 26287013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).