3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid

C22H20N4O5 — CID 2474169

IUPAC3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C22H20N4O5/c1-30-18-8-7-14(12-19(18)31-2)20-17(13-26(25-20)10-4-9-23)21(27)24-16-6-3-5-15(11-16)22(28)29/h3,5-8,11-13H,4,10H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyALTXBHQBBPPWPN-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.43
Rot. Bonds8

About 3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid

3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 2474169) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid
PubChem CID2474169
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C22H20N4O5/c1-30-18-8-7-14(12-19(18)31-2)20-17(13-26(25-20)10-4-9-23)21(27)24-16-6-3-5-15(11-16)22(28)29/h3,5-8,11-13H,4,10H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyALTXBHQBBPPWPN-UHFFFAOYSA-N
XLogP3.43
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid (CID 2474169) is 3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid is COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is ALTXBHQBBPPWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-30-18-8-7-14(12-19(18)31-2)20-17(13-26(25-20)10-4-9-23)21(27)24-16-6-3-5-15(11-16)22(28)29/h3,5-8,11-13H,4,10H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid?
3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 420.43 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2474169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).