4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid

C20H26N4O3 — CID 67378021

IUPAC4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(Cc2cccc(C(=O)N3CCN(C)CC3)c2)c1C
InChIInChI=1S/C20H26N4O3/c1-4-17-14(2)24(21-18(17)20(26)27)13-15-6-5-7-16(12-15)19(25)23-10-8-22(3)9-11-23/h5-7,12H,4,8-11,13H2,1-3H3,(H,26,27)
InChIKeyWGJVLDQAMWMSRO-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.89
Rot. Bonds5

About 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid

4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 67378021) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID67378021
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(Cc2cccc(C(=O)N3CCN(C)CC3)c2)c1C
InChIInChI=1S/C20H26N4O3/c1-4-17-14(2)24(21-18(17)20(26)27)13-15-6-5-7-16(12-15)19(25)23-10-8-22(3)9-11-23/h5-7,12H,4,8-11,13H2,1-3H3,(H,26,27)
InChIKeyWGJVLDQAMWMSRO-UHFFFAOYSA-N
XLogP1.89
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid
CID 67377677
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325282
methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate
CID 70890130
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297424
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329594
[1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42820374

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid (CID 67378021) is 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid is CCc1c(C(=O)O)nn(Cc2cccc(C(=O)N3CCN(C)CC3)c2)c1C.
What is the InChIKey of 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is WGJVLDQAMWMSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-4-17-14(2)24(21-18(17)20(26)27)13-15-6-5-7-16(12-15)19(25)23-10-8-22(3)9-11-23/h5-7,12H,4,8-11,13H2,1-3H3,(H,26,27).
What are the key properties of 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid?
4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 67378021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).