1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea

C13H15N5O3 — CID 31682826

IUPAC1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
SMILESCN(Cc1cnn(C)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-16(8-10-7-14-17(2)9-10)13(19)15-11-4-3-5-12(6-11)18(20)21/h3-7,9H,8H2,1-2H3,(H,15,19)
InChIKeyBFJDXQINRSYOJP-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.99
Rot. Bonds4

About 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea

1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea (PubChem CID 31682826) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
PubChem CID31682826
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
SMILESCN(Cc1cnn(C)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-16(8-10-7-14-17(2)9-10)13(19)15-11-4-3-5-12(6-11)18(20)21/h3-7,9H,8H2,1-2H3,(H,15,19)
InChIKeyBFJDXQINRSYOJP-UHFFFAOYSA-N
XLogP1.99
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea
CID 47050574
3-(1,3-dihydro-2-benzofuran-5-yl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 97157164
1-[(2-chlorophenyl)methyl]-1-methyl-3-(3-nitrophenyl)urea
CID 27868402
1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea
CID 64512305
3-[6-(diethylamino)-3-pyridinyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 47041053
N-(3,4-dichlorophenyl)-2-[methyl-[(3-nitrophenyl)carbamoyl]amino]acetamide
CID 31680461
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893267
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 31921129
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 49120184
3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 72861936
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea (CID 31682826) is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea is CN(Cc1cnn(C)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
The InChIKey is BFJDXQINRSYOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-16(8-10-7-14-17(2)9-10)13(19)15-11-4-3-5-12(6-11)18(20)21/h3-7,9H,8H2,1-2H3,(H,15,19).
What are the key properties of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea has a molecular weight of 289.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 31682826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).