butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate

C16H19N3O4 — CID 654121

IUPACbutyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate
SMILESCCCCOC(=O)n1ccc(C(=O)Nc2ccccc2OC)n1
InChIInChI=1S/C16H19N3O4/c1-3-4-11-23-16(21)19-10-9-13(18-19)15(20)17-12-7-5-6-8-14(12)22-2/h5-10H,3-4,11H2,1-2H3,(H,17,20)
InChIKeySEHUGCOLXQAXJR-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.93
Rot. Bonds6

About butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate

butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate (PubChem CID 654121) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate
PubChem CID654121
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namebutyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate
SMILESCCCCOC(=O)n1ccc(C(=O)Nc2ccccc2OC)n1
InChIInChI=1S/C16H19N3O4/c1-3-4-11-23-16(21)19-10-9-13(18-19)15(20)17-12-7-5-6-8-14(12)22-2/h5-10H,3-4,11H2,1-2H3,(H,17,20)
InChIKeySEHUGCOLXQAXJR-UHFFFAOYSA-N
XLogP2.93
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate?
The IUPAC name of butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate (CID 654121) is butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate.
What is the SMILES notation for butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate?
The canonical SMILES for butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate is CCCCOC(=O)n1ccc(C(=O)Nc2ccccc2OC)n1.
What is the InChIKey of butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate?
The InChIKey is SEHUGCOLXQAXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-4-11-23-16(21)19-10-9-13(18-19)15(20)17-12-7-5-6-8-14(12)22-2/h5-10H,3-4,11H2,1-2H3,(H,17,20).
What are the key properties of butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate?
butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(2-methoxyphenyl)carbamoyl]pyrazole-1-carboxylate is sourced from PubChem (CID 654121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).