1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea

C10H16BrN5O2 — CID 17283427

IUPAC1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea
SMILESCCCCNC(=O)NNC(=O)c1nn(C)cc1Br
InChIInChI=1S/C10H16BrN5O2/c1-3-4-5-12-10(18)14-13-9(17)8-7(11)6-16(2)15-8/h6H,3-5H2,1-2H3,(H,13,17)(H2,12,14,18)
InChIKeyYGMMBAPYLBYRSU-UHFFFAOYSA-N
MW318.18 g/mol
LogP0.93
Rot. Bonds4

About 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea

1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea (PubChem CID 17283427) has the molecular formula C10H16BrN5O2 and a molecular weight of 318.18 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea
PubChem CID17283427
Molecular FormulaC10H16BrN5O2
Molecular Weight318.18 g/mol
Exact Mass317.05
IUPAC Name1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea
SMILESCCCCNC(=O)NNC(=O)c1nn(C)cc1Br
InChIInChI=1S/C10H16BrN5O2/c1-3-4-5-12-10(18)14-13-9(17)8-7(11)6-16(2)15-8/h6H,3-5H2,1-2H3,(H,13,17)(H2,12,14,18)
InChIKeyYGMMBAPYLBYRSU-UHFFFAOYSA-N
XLogP0.93
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea (CID 17283427) is 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea is CCCCNC(=O)NNC(=O)c1nn(C)cc1Br.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea?
The InChIKey is YGMMBAPYLBYRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN5O2/c1-3-4-5-12-10(18)14-13-9(17)8-7(11)6-16(2)15-8/h6H,3-5H2,1-2H3,(H,13,17)(H2,12,14,18).
What are the key properties of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea?
1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea has a molecular weight of 318.18 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-butylurea is sourced from PubChem (CID 17283427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).