ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C14H16ClN3O2 — CID 2864438

IUPACethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N
InChIInChI=1S/C14H16ClN3O2/c1-3-20-14(19)12-9(2)17-18(13(12)16)8-10-5-4-6-11(15)7-10/h4-7H,3,8,16H2,1-2H3
InChIKeyPOWJGQVOSVUEOG-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.65
Rot. Bonds4

About ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 2864438) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID2864438
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Nameethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N
InChIInChI=1S/C14H16ClN3O2/c1-3-20-14(19)12-9(2)17-18(13(12)16)8-10-5-4-6-11(15)7-10/h4-7H,3,8,16H2,1-2H3
InChIKeyPOWJGQVOSVUEOG-UHFFFAOYSA-N
XLogP2.65
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 2864438) is ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is POWJGQVOSVUEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-20-14(19)12-9(2)17-18(13(12)16)8-10-5-4-6-11(15)7-10/h4-7H,3,8,16H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2864438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).