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

C18H22N4O3S — CID 11176279

IUPACethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2cc(C(=O)NC3CC3)ccc2C)c1N
InChIInChI=1S/C18H22N4O3S/c1-4-25-18(24)14-15(19)22(21-17(14)26-3)13-9-11(6-5-10(13)2)16(23)20-12-7-8-12/h5-6,9,12H,4,7-8,19H2,1-3H3,(H,20,23)
InChIKeyUYOBDTBXSMYXJV-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.55
Rot. Bonds6

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

ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 11176279) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID11176279
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Nameethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2cc(C(=O)NC3CC3)ccc2C)c1N
InChIInChI=1S/C18H22N4O3S/c1-4-25-18(24)14-15(19)22(21-17(14)26-3)13-9-11(6-5-10(13)2)16(23)20-12-7-8-12/h5-6,9,12H,4,7-8,19H2,1-3H3,(H,20,23)
InChIKeyUYOBDTBXSMYXJV-UHFFFAOYSA-N
XLogP2.55
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 71608206
Ethyl 5-amino-1-(1-methyl-2-oxo(4-hydroquinolyl))-3-methylthiopyrazole-4-carbo xylate
CID 1275605
ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate
CID 155927163
5-Amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfonylpyrazole-4-carboxamide
CID 11153123
5-Amino-1-(5-cyclopropylcarbamoyl-2-methyl-phenyl)-3-methyl-1h-pyrazole-4-carboxylic acid ethyl ester
CID 11221556
5-amino-1-(5-cyclopropylcarbamoyl-2-methyl-phenyl)-3-methylsulfanyl-1H-pyrazole-4-carboxylic acid amide
CID 11371384
3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide
CID 11385092
3-(5-amino-4-benzoyl-3-methylsulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide
CID 11475262
5-Amino-1-(5-cyclopropylcarbamoyl-2-methyl-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 11484258
3-(5-amino-4-benzoyl-3-methylperoxysulfanylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide
CID 58088945
5-Amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylperoxysulfanylpyrazole-4-carboxamide
CID 58088979
5-Amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylpyrazole-4-carboxamide
CID 58200742

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate (CID 11176279) is ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2cc(C(=O)NC3CC3)ccc2C)c1N.
What is the InChIKey of ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is UYOBDTBXSMYXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-4-25-18(24)14-15(19)22(21-17(14)26-3)13-9-11(6-5-10(13)2)16(23)20-12-7-8-12/h5-6,9,12H,4,7-8,19H2,1-3H3,(H,20,23).
What are the key properties of ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 11176279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).