1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea

C13H18N8O2 — CID 174450330

IUPAC1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea
SMILESCNC(=O)N(N)c1cnn(-c2ccccc2)c1N(N)C(=O)NC
InChIInChI=1S/C13H18N8O2/c1-16-12(22)19(14)10-8-18-21(9-6-4-3-5-7-9)11(10)20(15)13(23)17-2/h3-8H,14-15H2,1-2H3,(H,16,22)(H,17,23)
InChIKeyFUAKVZRDAXUMHR-UHFFFAOYSA-N
MW318.34 g/mol
LogP-0.09
Rot. Bonds3

About 1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea

1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea (PubChem CID 174450330) has the molecular formula C13H18N8O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea
PubChem CID174450330
Molecular FormulaC13H18N8O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea
SMILESCNC(=O)N(N)c1cnn(-c2ccccc2)c1N(N)C(=O)NC
InChIInChI=1S/C13H18N8O2/c1-16-12(22)19(14)10-8-18-21(9-6-4-3-5-7-9)11(10)20(15)13(23)17-2/h3-8H,14-15H2,1-2H3,(H,16,22)(H,17,23)
InChIKeyFUAKVZRDAXUMHR-UHFFFAOYSA-N
XLogP-0.09
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea?
The IUPAC name of 1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea (CID 174450330) is 1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea.
What is the SMILES notation for 1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea?
The canonical SMILES for 1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea is CNC(=O)N(N)c1cnn(-c2ccccc2)c1N(N)C(=O)NC.
What is the InChIKey of 1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea?
The InChIKey is FUAKVZRDAXUMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O2/c1-16-12(22)19(14)10-8-18-21(9-6-4-3-5-7-9)11(10)20(15)13(23)17-2/h3-8H,14-15H2,1-2H3,(H,16,22)(H,17,23).
What are the key properties of 1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea?
1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea has a molecular weight of 318.34 g/mol, XLogP of -0.09, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[4-[amino(methylcarbamoyl)amino]-1-phenylpyrazol-5-yl]-3-methylurea is sourced from PubChem (CID 174450330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).