N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide

C17H18N6O4 — CID 24669626

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide
SMILESCc1c(NC(=O)CCn2cnc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H18N6O4/c1-12-16(17(25)22(20(12)2)13-6-4-3-5-7-13)19-15(24)8-9-21-10-14(18-11-21)23(26)27/h3-7,10-11H,8-9H2,1-2H3,(H,19,24)
InChIKeyISZWSSLSPPRTOA-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.62
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide (PubChem CID 24669626) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide
PubChem CID24669626
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide
SMILESCc1c(NC(=O)CCn2cnc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H18N6O4/c1-12-16(17(25)22(20(12)2)13-6-4-3-5-7-13)19-15(24)8-9-21-10-14(18-11-21)23(26)27/h3-7,10-11H,8-9H2,1-2H3,(H,19,24)
InChIKeyISZWSSLSPPRTOA-UHFFFAOYSA-N
XLogP1.62
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.62
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

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide (CID 24669626) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide is Cc1c(NC(=O)CCn2cnc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide?
The InChIKey is ISZWSSLSPPRTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4/c1-12-16(17(25)22(20(12)2)13-6-4-3-5-7-13)19-15(24)8-9-21-10-14(18-11-21)23(26)27/h3-7,10-11H,8-9H2,1-2H3,(H,19,24).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide has a molecular weight of 370.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 24669626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).