1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea

C12H13N5O3 — CID 104620513

IUPAC1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea
SMILESCc1[nH]nc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C12H13N5O3/c1-7-8(2)15-16-11(7)14-12(18)13-9-3-5-10(6-4-9)17(19)20/h3-6H,1-2H3,(H3,13,14,15,16,18)
InChIKeyJGAIVXFOSSEOQJ-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.58
Rot. Bonds3

About 1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea

1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea (PubChem CID 104620513) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea
PubChem CID104620513
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea
SMILESCc1[nH]nc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C12H13N5O3/c1-7-8(2)15-16-11(7)14-12(18)13-9-3-5-10(6-4-9)17(19)20/h3-6H,1-2H3,(H3,13,14,15,16,18)
InChIKeyJGAIVXFOSSEOQJ-UHFFFAOYSA-N
XLogP2.58
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea
CID 157090092
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 115610123
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
2,3-dichloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 107191815
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858
1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886342
3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid
CID 22503786
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 139201996
1-(4-nitrophenyl)-3-(1,2-oxazol-5-yl)urea
CID 108814006

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea (CID 104620513) is 1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea is Cc1[nH]nc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea?
The InChIKey is JGAIVXFOSSEOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-7-8(2)15-16-11(7)14-12(18)13-9-3-5-10(6-4-9)17(19)20/h3-6H,1-2H3,(H3,13,14,15,16,18).
What are the key properties of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea?
1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea has a molecular weight of 275.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 104620513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).