[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

C17H18N6O3 — CID 133405666

IUPAC[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCc1c(CNc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C17H18N6O3/c1-11-13(10-20-22(11)3)9-19-14-5-4-12(8-15(14)23(25)26)16(24)17-18-6-7-21(17)2/h4-8,10,19H,9H2,1-3H3
InChIKeyIXVQTICGVZLKPB-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.21
Rot. Bonds6

About [4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 133405666) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is [4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
PubChem CID133405666
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCc1c(CNc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C17H18N6O3/c1-11-13(10-20-22(11)3)9-19-14-5-4-12(8-15(14)23(25)26)16(24)17-18-6-7-21(17)2/h4-8,10,19H,9H2,1-3H3
InChIKeyIXVQTICGVZLKPB-UHFFFAOYSA-N
XLogP2.21
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133406211
N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
CID 133287029
N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
CID 133305888
[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone
CID 133309783
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 106034578

Frequently Asked Questions

What is the IUPAC name of [4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (CID 133405666) is [4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is Cc1c(CNc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])cnn1C.
What is the InChIKey of [4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is IXVQTICGVZLKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-11-13(10-20-22(11)3)9-19-14-5-4-12(8-15(14)23(25)26)16(24)17-18-6-7-21(17)2/h4-8,10,19H,9H2,1-3H3.
What are the key properties of [4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 354.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 133405666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).