[5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate

C17H15ClN2O4S — CID 67237512

IUPAC[5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate
SMILESCCc1c(OC(=O)O)nn(-c2ccc(OC)cc2)c1-c1ccc(Cl)s1
InChIInChI=1S/C17H15ClN2O4S/c1-3-12-15(13-8-9-14(18)25-13)20(19-16(12)24-17(21)22)10-4-6-11(23-2)7-5-10/h4-9H,3H2,1-2H3,(H,21,22)
InChIKeyKNGDKCHVIDRZSG-UHFFFAOYSA-N
MW378.84 g/mol
LogP4.88
Rot. Bonds5

About [5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate

[5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate (PubChem CID 67237512) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is [5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate
PubChem CID67237512
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name[5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate
SMILESCCc1c(OC(=O)O)nn(-c2ccc(OC)cc2)c1-c1ccc(Cl)s1
InChIInChI=1S/C17H15ClN2O4S/c1-3-12-15(13-8-9-14(18)25-13)20(19-16(12)24-17(21)22)10-4-6-11(23-2)7-5-10/h4-9H,3H2,1-2H3,(H,21,22)
InChIKeyKNGDKCHVIDRZSG-UHFFFAOYSA-N
XLogP4.88
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 55158417
4-ethyl-1-(4-methoxyphenyl)-3,5-diphenylpyrazole
CID 10808049
4-ethyl-3,5-bis(4-methoxyphenyl)-1-phenylpyrazole
CID 19586817
ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 698440
[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate
CID 67237109
3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
CID 4873722
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 112707174
2-ethyl-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82226862
3-amino-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 83864095
2-[2-(4-methoxyphenyl)pyrazol-3-yl]acetamide
CID 67052553
5-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]thiophene-2-carboxamide
CID 121030408

Frequently Asked Questions

What is the IUPAC name of [5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate?
The IUPAC name of [5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate (CID 67237512) is [5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate?
The canonical SMILES for [5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate is CCc1c(OC(=O)O)nn(-c2ccc(OC)cc2)c1-c1ccc(Cl)s1.
What is the InChIKey of [5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate?
The InChIKey is KNGDKCHVIDRZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-3-12-15(13-8-9-14(18)25-13)20(19-16(12)24-17(21)22)10-4-6-11(23-2)7-5-10/h4-9H,3H2,1-2H3,(H,21,22).
What are the key properties of [5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate?
[5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate has a molecular weight of 378.84 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chlorothiophen-2-yl)-4-ethyl-1-(4-methoxyphenyl)pyrazol-3-yl] hydrogen carbonate is sourced from PubChem (CID 67237512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).