1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea

C12H14N6O3 — CID 79529135

IUPAC1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
SMILESCn1ncc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)c1N
InChIInChI=1S/C12H14N6O3/c1-17-11(13)8(7-15-17)6-14-12(19)16-9-3-2-4-10(5-9)18(20)21/h2-5,7H,6,13H2,1H3,(H2,14,16,19)
InChIKeyWRZPVQVLXXDHAL-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.23
Rot. Bonds4

About 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea

1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea (PubChem CID 79529135) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
PubChem CID79529135
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
SMILESCn1ncc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)c1N
InChIInChI=1S/C12H14N6O3/c1-17-11(13)8(7-15-17)6-14-12(19)16-9-3-2-4-10(5-9)18(20)21/h2-5,7H,6,13H2,1H3,(H2,14,16,19)
InChIKeyWRZPVQVLXXDHAL-UHFFFAOYSA-N
XLogP1.23
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 79531298
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 79524187
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-6-nitrobenzamide
CID 79531423
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide
CID 79531428
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 24626912
1-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 16953136
1-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)urea
CID 971660

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea (CID 79529135) is 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea is Cn1ncc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)c1N.
What is the InChIKey of 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
The InChIKey is WRZPVQVLXXDHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-17-11(13)8(7-15-17)6-14-12(19)16-9-3-2-4-10(5-9)18(20)21/h2-5,7H,6,13H2,1H3,(H2,14,16,19).
What are the key properties of 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea has a molecular weight of 290.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 79529135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).