(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone

C22H27N7O3 — CID 133301816

IUPAC(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone
SMILESCc1nn(C)c(C)c1CN1CCN(c2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H27N7O3/c1-15-18(16(2)26(4)24-15)14-27-9-11-28(12-10-27)19-6-5-17(13-20(19)29(31)32)21(30)22-23-7-8-25(22)3/h5-8,13H,9-12,14H2,1-4H3
InChIKeyGGZAWRPKAPXKIY-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.23
Rot. Bonds6

About (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone

(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone (PubChem CID 133301816) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone
PubChem CID133301816
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone
SMILESCc1nn(C)c(C)c1CN1CCN(c2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H27N7O3/c1-15-18(16(2)26(4)24-15)14-27-9-11-28(12-10-27)19-6-5-17(13-20(19)29(31)32)21(30)22-23-7-8-25(22)3/h5-8,13H,9-12,14H2,1-4H3
InChIKeyGGZAWRPKAPXKIY-UHFFFAOYSA-N
XLogP2.23
TPSA102.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 86934630
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 133285328
(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133300627
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
(1-methylimidazol-2-yl)-[3-nitro-4-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]methanone
CID 133275725
(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133310911
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24590537
(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
CID 133300751
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301498

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone (CID 133301816) is (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone is Cc1nn(C)c(C)c1CN1CCN(c2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone?
The InChIKey is GGZAWRPKAPXKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-15-18(16(2)26(4)24-15)14-27-9-11-28(12-10-27)19-6-5-17(13-20(19)29(31)32)21(30)22-23-7-8-25(22)3/h5-8,13H,9-12,14H2,1-4H3.
What are the key properties of (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone?
(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone has a molecular weight of 437.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone is sourced from PubChem (CID 133301816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).