5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid

C16H21N3O2 — CID 28952087

IUPAC5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid
SMILESCCCCN(C)c1c(C(=O)O)c(C)nn1-c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-4-5-11-18(3)15-14(16(20)21)12(2)17-19(15)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyOEBAHWLEAQFAJX-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.12
Rot. Bonds6

About 5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid

5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid (PubChem CID 28952087) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid
PubChem CID28952087
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid
SMILESCCCCN(C)c1c(C(=O)O)c(C)nn1-c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-4-5-11-18(3)15-14(16(20)21)12(2)17-19(15)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyOEBAHWLEAQFAJX-UHFFFAOYSA-N
XLogP3.12
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 63695254
5-(2-hydroxyethyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid
CID 12826132
[5-[ethyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]methanol
CID 43263588
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylhexanamide
CID 60521825
1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid
CID 82362409
2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302735
N-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]pentanamide
CID 110717337
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(N-methylanilino)acetamide
CID 8002339
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N,3,5-trimethyl-1-phenylpyrazole-4-carboxamide
CID 9167061
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506609
2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 134037906

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid (CID 28952087) is 5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid is CCCCN(C)c1c(C(=O)O)c(C)nn1-c1ccccc1.
What is the InChIKey of 5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is OEBAHWLEAQFAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-5-11-18(3)15-14(16(20)21)12(2)17-19(15)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,20,21).
What are the key properties of 5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid?
5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 28952087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).