1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea

C12H18BrN5O2 — CID 171985868

IUPAC1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea
SMILESCn1ncc(Br)c1C(=O)NNC(=O)NC1CCCCC1
InChIInChI=1S/C12H18BrN5O2/c1-18-10(9(13)7-14-18)11(19)16-17-12(20)15-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,16,19)(H2,15,17,20)
InChIKeyZECYWBGKLTVCSQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.46
Rot. Bonds2

About 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea

1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea (PubChem CID 171985868) has the molecular formula C12H18BrN5O2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea
PubChem CID171985868
Molecular FormulaC12H18BrN5O2
Molecular Weight344.21 g/mol
Exact Mass343.06
IUPAC Name1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea
SMILESCn1ncc(Br)c1C(=O)NNC(=O)NC1CCCCC1
InChIInChI=1S/C12H18BrN5O2/c1-18-10(9(13)7-14-18)11(19)16-17-12(20)15-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,16,19)(H2,15,17,20)
InChIKeyZECYWBGKLTVCSQ-UHFFFAOYSA-N
XLogP1.46
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-5-carbonyl)amino]-3-cyclohexylurea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea (CID 171985868) is 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea is Cn1ncc(Br)c1C(=O)NNC(=O)NC1CCCCC1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea?
The InChIKey is ZECYWBGKLTVCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O2/c1-18-10(9(13)7-14-18)11(19)16-17-12(20)15-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,16,19)(H2,15,17,20).
What are the key properties of 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea?
1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyclohexylurea has a molecular weight of 344.21 g/mol, XLogP of 1.46, 2 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-5-carbonyl)amino]-3-cyclohexylurea is sourced from PubChem (CID 171985868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).