(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone

C20H22N6O3 — CID 133300627

IUPAC(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone
SMILESCn1cc(C2CCN(c3ccc(C(=O)c4nccn4C)cc3[N+](=O)[O-])CC2)cn1
InChIInChI=1S/C20H22N6O3/c1-23-10-7-21-20(23)19(27)15-3-4-17(18(11-15)26(28)29)25-8-5-14(6-9-25)16-12-22-24(2)13-16/h3-4,7,10-14H,5-6,8-9H2,1-2H3
InChIKeyTVJUCULHTGJKCS-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.68
Rot. Bonds5

About (1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone

(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone (PubChem CID 133300627) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone
PubChem CID133300627
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone
SMILESCn1cc(C2CCN(c3ccc(C(=O)c4nccn4C)cc3[N+](=O)[O-])CC2)cn1
InChIInChI=1S/C20H22N6O3/c1-23-10-7-21-20(23)19(27)15-3-4-17(18(11-15)26(28)29)25-8-5-14(6-9-25)16-12-22-24(2)13-16/h3-4,7,10-14H,5-6,8-9H2,1-2H3
InChIKeyTVJUCULHTGJKCS-UHFFFAOYSA-N
XLogP2.68
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
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

(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 133285328
(1-methylimidazol-2-yl)-[3-nitro-4-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]methanone
CID 133275725
4-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)piperidine
CID 133279989
[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 86934630
(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone
CID 133301816
(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133310911
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
[4-[(1-cyclopentylpyrrolidin-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301891
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone
CID 75450406
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone (CID 133300627) is (1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone is Cn1cc(C2CCN(c3ccc(C(=O)c4nccn4C)cc3[N+](=O)[O-])CC2)cn1.
What is the InChIKey of (1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone?
The InChIKey is TVJUCULHTGJKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-23-10-7-21-20(23)19(27)15-3-4-17(18(11-15)26(28)29)25-8-5-14(6-9-25)16-12-22-24(2)13-16/h3-4,7,10-14H,5-6,8-9H2,1-2H3.
What are the key properties of (1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone?
(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone has a molecular weight of 394.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone is sourced from PubChem (CID 133300627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).