ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate

C18H22N4O3 — CID 11221556

IUPACethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(C(=O)NC3CC3)ccc2C)c1N
InChIInChI=1S/C18H22N4O3/c1-4-25-18(24)15-11(3)21-22(16(15)19)14-9-12(6-5-10(14)2)17(23)20-13-7-8-13/h5-6,9,13H,4,7-8,19H2,1-3H3,(H,20,23)
InChIKeyNDIUEJJIWYDFLI-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.14
Rot. Bonds5

About ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate

ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate (PubChem CID 11221556) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate
PubChem CID11221556
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(C(=O)NC3CC3)ccc2C)c1N
InChIInChI=1S/C18H22N4O3/c1-4-25-18(24)15-11(3)21-22(16(15)19)14-9-12(6-5-10(14)2)17(23)20-13-7-8-13/h5-6,9,13H,4,7-8,19H2,1-3H3,(H,20,23)
InChIKeyNDIUEJJIWYDFLI-UHFFFAOYSA-N
XLogP2.14
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate (CID 11221556) is ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(C(=O)NC3CC3)ccc2C)c1N.
What is the InChIKey of ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is NDIUEJJIWYDFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-25-18(24)15-11(3)21-22(16(15)19)14-9-12(6-5-10(14)2)17(23)20-13-7-8-13/h5-6,9,13H,4,7-8,19H2,1-3H3,(H,20,23).
What are the key properties of ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate?
ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 11221556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).