1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea

C17H15N5O3 — CID 108812854

IUPAC1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea
SMILESCn1nc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C17H15N5O3/c1-21-15(12-7-3-2-4-8-12)11-16(20-21)19-17(23)18-13-9-5-6-10-14(13)22(24)25/h2-11H,1H3,(H2,18,19,20,23)
InChIKeyPLEIAVMUFVINEC-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.64
Rot. Bonds4

About 1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea

1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea (PubChem CID 108812854) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea
PubChem CID108812854
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea
SMILESCn1nc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C17H15N5O3/c1-21-15(12-7-3-2-4-8-12)11-16(20-21)19-17(23)18-13-9-5-6-10-14(13)22(24)25/h2-11H,1H3,(H2,18,19,20,23)
InChIKeyPLEIAVMUFVINEC-UHFFFAOYSA-N
XLogP3.64
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-2,5-dimethoxyphenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813138
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-(4-bromo-3-methylphenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813156
1-(2-hydroxypropyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813006
1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea
CID 70940371
1-[2-(2-bromophenyl)ethyl]-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813193
2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
CID 23444552
1,5-dimethyl-4-nitro-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19266528
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
1-benzamido-3-(2-nitrophenyl)urea
CID 91390180
1-(2-nitrophenyl)-3-propylurea
CID 31682023

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea?
The IUPAC name of 1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea (CID 108812854) is 1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea is Cn1nc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc1-c1ccccc1.
What is the InChIKey of 1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea?
The InChIKey is PLEIAVMUFVINEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-21-15(12-7-3-2-4-8-12)11-16(20-21)19-17(23)18-13-9-5-6-10-14(13)22(24)25/h2-11H,1H3,(H2,18,19,20,23).
What are the key properties of 1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea?
1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea has a molecular weight of 337.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea is sourced from PubChem (CID 108812854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).