(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate

C12H12ClN3O2 — CID 117215464

IUPAC(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate
SMILESCCn1nc(C(=O)Oc2cccc(Cl)c2)cc1N
InChIInChI=1S/C12H12ClN3O2/c1-2-16-11(14)7-10(15-16)12(17)18-9-5-3-4-8(13)6-9/h3-7H,2,14H2,1H3
InChIKeyNPYBFCOTFMLXPC-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.36
Rot. Bonds3

About (3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate

(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate (PubChem CID 117215464) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is (3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate
PubChem CID117215464
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate
SMILESCCn1nc(C(=O)Oc2cccc(Cl)c2)cc1N
InChIInChI=1S/C12H12ClN3O2/c1-2-16-11(14)7-10(15-16)12(17)18-9-5-3-4-8(13)6-9/h3-7H,2,14H2,1H3
InChIKeyNPYBFCOTFMLXPC-UHFFFAOYSA-N
XLogP2.36
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.36
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-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate
CID 117215183
(3-chlorophenyl)methyl 5-amino-1-ethyl-6-oxopyridazine-3-carboxylate
CID 67242146
(3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate
CID 117213959
5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid
CID 82589276
(3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate
CID 117215470
(3-chlorophenyl) propyl carbonate
CID 91713194
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(3-chlorophenyl) 4-amino-1,2-oxazole-5-carboxylate
CID 117218662
S-methyl 5-amino-1-ethylpyrazole-3-carbothioate
CID 117215487
(5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone
CID 117215438
(3-chlorophenyl) 2-methylpentanoate
CID 78777176
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate?
The IUPAC name of (3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate (CID 117215464) is (3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for (3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate is CCn1nc(C(=O)Oc2cccc(Cl)c2)cc1N.
What is the InChIKey of (3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate?
The InChIKey is NPYBFCOTFMLXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-2-16-11(14)7-10(15-16)12(17)18-9-5-3-4-8(13)6-9/h3-7H,2,14H2,1H3.
What are the key properties of (3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate?
(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 117215464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).