3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid

C14H13ClN2O4 — CID 117215568

IUPAC3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(C(=O)Oc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C14H13ClN2O4/c1-8(2)17-12(13(18)19)7-11(16-17)14(20)21-10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,18,19)
InChIKeyRBYXSJBCQYOIIL-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.03
Rot. Bonds4

About 3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid

3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 117215568) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID117215568
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(C(=O)Oc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C14H13ClN2O4/c1-8(2)17-12(13(18)19)7-11(16-17)14(20)21-10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,18,19)
InChIKeyRBYXSJBCQYOIIL-UHFFFAOYSA-N
XLogP3.03
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215572
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592
phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117218497
1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid
CID 117215565
(4-chlorophenyl) 5-aminopyrazine-2-carboxylate
CID 117213165
(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate
CID 117218391
3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 83559430
3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
CID 131449574
(3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate
CID 117215470
5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid
CID 82206761
3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 163625303
(4-chlorophenyl) 4-methoxybenzoate
CID 532395

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid (CID 117215568) is 3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc(C(=O)Oc2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is RBYXSJBCQYOIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-8(2)17-12(13(18)19)7-11(16-17)14(20)21-10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,18,19).
What are the key properties of 3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 308.72 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 117215568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).