4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide

C16H20ClN3O2 — CID 14460860

IUPAC4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1
InChIInChI=1S/C16H20ClN3O2/c1-4-13-14(17)15(20(3)19-13)16(21)18-10-11-6-8-12(9-7-11)22-5-2/h6-9H,4-5,10H2,1-3H3,(H,18,21)
InChIKeyJYCULIPCAXJBKM-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.96
Rot. Bonds6

About 4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide

4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 14460860) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID14460860
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1
InChIInChI=1S/C16H20ClN3O2/c1-4-13-14(17)15(20(3)19-13)16(21)18-10-11-6-8-12(9-7-11)22-5-2/h6-9H,4-5,10H2,1-3H3,(H,18,21)
InChIKeyJYCULIPCAXJBKM-UHFFFAOYSA-N
XLogP2.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 14460860) is 4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1.
What is the InChIKey of 4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is JYCULIPCAXJBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-4-13-14(17)15(20(3)19-13)16(21)18-10-11-6-8-12(9-7-11)22-5-2/h6-9H,4-5,10H2,1-3H3,(H,18,21).
What are the key properties of 4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 321.81 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 14460860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).