5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide

C21H22ClN3O2 — CID 27822859

IUPAC5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCCOc1ccc(CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C21H22ClN3O2/c1-4-27-18-12-10-16(11-13-18)14-24(3)21(26)19-15(2)23-25(20(19)22)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3
InChIKeyORBCLVVJKQWVSE-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.51
Rot. Bonds6

About 5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide

5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 27822859) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID27822859
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCCOc1ccc(CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C21H22ClN3O2/c1-4-27-18-12-10-16(11-13-18)14-24(3)21(26)19-15(2)23-25(20(19)22)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3
InChIKeyORBCLVVJKQWVSE-UHFFFAOYSA-N
XLogP4.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide (CID 27822859) is 5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide is CCOc1ccc(CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1.
What is the InChIKey of 5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is ORBCLVVJKQWVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-4-27-18-12-10-16(11-13-18)14-24(3)21(26)19-15(2)23-25(20(19)22)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3.
What are the key properties of 5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide?
5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 27822859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).