[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid

C15H18ClN3O2 — CID 67498571

IUPAC[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
SMILESCC(C)(C)c1cc(CNC(=O)O)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H18ClN3O2/c1-15(2,3)13-8-12(9-17-14(20)21)19(18-13)11-6-4-5-10(16)7-11/h4-8,17H,9H2,1-3H3,(H,20,21)
InChIKeyFSKYNHRVHDOYNG-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.59
Rot. Bonds3

About [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid (PubChem CID 67498571) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
PubChem CID67498571
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
SMILESCC(C)(C)c1cc(CNC(=O)O)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H18ClN3O2/c1-15(2,3)13-8-12(9-17-14(20)21)19(18-13)11-6-4-5-10(16)7-11/h4-8,17H,9H2,1-3H3,(H,20,21)
InChIKeyFSKYNHRVHDOYNG-UHFFFAOYSA-N
XLogP3.59
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid?
The IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid (CID 67498571) is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid.
What is the SMILES notation for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid?
The canonical SMILES for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid is CC(C)(C)c1cc(CNC(=O)O)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid?
The InChIKey is FSKYNHRVHDOYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-15(2,3)13-8-12(9-17-14(20)21)19(18-13)11-6-4-5-10(16)7-11/h4-8,17H,9H2,1-3H3,(H,20,21).
What are the key properties of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid?
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid has a molecular weight of 307.78 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid is sourced from PubChem (CID 67498571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).