1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide

C20H20ClN3O4 — CID 168890682

IUPAC1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(N)=O)n(Cc3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H20ClN3O4/c1-26-17-8-13(9-18(27-2)19(17)28-3)15-10-16(20(22)25)24(23-15)11-12-4-6-14(21)7-5-12/h4-10H,11H2,1-3H3,(H2,22,25)
InChIKeyIOCSYIIQIDTJPB-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.38
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide

1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide (PubChem CID 168890682) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide
PubChem CID168890682
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(N)=O)n(Cc3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H20ClN3O4/c1-26-17-8-13(9-18(27-2)19(17)28-3)15-10-16(20(22)25)24(23-15)11-12-4-6-14(21)7-5-12/h4-10H,11H2,1-3H3,(H2,22,25)
InChIKeyIOCSYIIQIDTJPB-UHFFFAOYSA-N
XLogP3.38
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorobenzyl)-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]acetamide
CID 22513131
6-(4-Chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 56680129
N-(4-chlorobenzyl)-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]acetamide
CID 16028258
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide
CID 25148175
(3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one
CID 136961565
N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 658941
5-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 44589393
2-(4-Chlorophenyl)-5-(3,4-dimethoxyphenethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 44589415
2-(4-chlorophenyl)-5-[2-(3-methoxyphenyl)ethyl]-7H-pyrazolo[1,5-a]pyrazine-4,6-dione
CID 57397714
(E)-1-(4-chlorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117935706
3-[(4-chlorophenyl)methyl]-N-(2,4-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 155753625
6-(4-Chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889739

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide (CID 168890682) is 1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide is COc1cc(-c2cc(C(N)=O)n(Cc3ccc(Cl)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is IOCSYIIQIDTJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-26-17-8-13(9-18(27-2)19(17)28-3)15-10-16(20(22)25)24(23-15)11-12-4-6-14(21)7-5-12/h4-10H,11H2,1-3H3,(H2,22,25).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide?
1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 401.85 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 168890682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).