[4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid

C14H16ClN3O4 — CID 118128874

IUPAC[4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid
SMILESCC(C)(O)COc1nn(-c2ccccc2)c(NC(=O)O)c1Cl
InChIInChI=1S/C14H16ClN3O4/c1-14(2,21)8-22-12-10(15)11(16-13(19)20)18(17-12)9-6-4-3-5-7-9/h3-7,16,21H,8H2,1-2H3,(H,19,20)
InChIKeyBQPAPLJOQDBXGG-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.77
Rot. Bonds5

About [4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid

[4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid (PubChem CID 118128874) has the molecular formula C14H16ClN3O4 and a molecular weight of 325.75 g/mol. Its IUPAC name is [4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid
PubChem CID118128874
Molecular FormulaC14H16ClN3O4
Molecular Weight325.75 g/mol
Exact Mass325.08
IUPAC Name[4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid
SMILESCC(C)(O)COc1nn(-c2ccccc2)c(NC(=O)O)c1Cl
InChIInChI=1S/C14H16ClN3O4/c1-14(2,21)8-22-12-10(15)11(16-13(19)20)18(17-12)9-6-4-3-5-7-9/h3-7,16,21H,8H2,1-2H3,(H,19,20)
InChIKeyBQPAPLJOQDBXGG-UHFFFAOYSA-N
XLogP2.77
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid?
The IUPAC name of [4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid (CID 118128874) is [4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid.
What is the SMILES notation for [4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid?
The canonical SMILES for [4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid is CC(C)(O)COc1nn(-c2ccccc2)c(NC(=O)O)c1Cl.
What is the InChIKey of [4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid?
The InChIKey is BQPAPLJOQDBXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O4/c1-14(2,21)8-22-12-10(15)11(16-13(19)20)18(17-12)9-6-4-3-5-7-9/h3-7,16,21H,8H2,1-2H3,(H,19,20).
What are the key properties of [4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid?
[4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid has a molecular weight of 325.75 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid is sourced from PubChem (CID 118128874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).