[4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

C21H18N6O3 — CID 133301641

IUPAC[4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)c1ccc(Nc2ccn(Cc3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18N6O3/c1-25-12-10-22-21(25)20(28)16-7-8-17(18(13-16)27(29)30)23-19-9-11-26(24-19)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,23,24)
InChIKeyDWCGXTZODFKYBZ-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.55
Rot. Bonds7

About [4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

[4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 133301641) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is [4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
PubChem CID133301641
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name[4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)c1ccc(Nc2ccn(Cc3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18N6O3/c1-25-12-10-22-21(25)20(28)16-7-8-17(18(13-16)27(29)30)23-19-9-11-26(24-19)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,23,24)
InChIKeyDWCGXTZODFKYBZ-UHFFFAOYSA-N
XLogP3.55
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.55
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-[4-(2-hydroxyethoxy)anilino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133310922
(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone
CID 133309783
(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
CID 133287029
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
CID 133305888
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133406211

Frequently Asked Questions

What is the IUPAC name of [4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (CID 133301641) is [4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)c1ccc(Nc2ccn(Cc3ccccc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is DWCGXTZODFKYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-25-12-10-22-21(25)20(28)16-7-8-17(18(13-16)27(29)30)23-19-9-11-26(24-19)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,23,24).
What are the key properties of [4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
[4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 402.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 133301641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).