3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid

C18H22ClN3O3 — CID 119221206

IUPAC3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cn(C(C)(C)C)nc1-c1ccccc1Cl
InChIInChI=1S/C18H22ClN3O3/c1-11(9-15(23)24)20-17(25)13-10-22(18(2,3)4)21-16(13)12-7-5-6-8-14(12)19/h5-8,10-11H,9H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyYMNDMHAEFUPAHB-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.55
Rot. Bonds5

About 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid

3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid (PubChem CID 119221206) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid
PubChem CID119221206
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cn(C(C)(C)C)nc1-c1ccccc1Cl
InChIInChI=1S/C18H22ClN3O3/c1-11(9-15(23)24)20-17(25)13-10-22(18(2,3)4)21-16(13)12-7-5-6-8-14(12)19/h5-8,10-11H,9H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyYMNDMHAEFUPAHB-UHFFFAOYSA-N
XLogP3.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid
CID 120693538
N-(2-amino-2-methylpropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
CID 119626136
N-(2-amino-1-cyclopropylethyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
CID 119613141
N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
CID 119405158
1-tert-butyl-3-(2-chlorophenyl)-N-pyrrolidin-3-ylpyrazole-4-carboxamide
CID 119449855
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122046928
1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide
CID 86937545
3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide
CID 155946730
1-tert-butyl-3-(2-chlorophenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide
CID 119555330
2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128966
1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167618
N-(2-amino-1-cyclopropylethyl)-3-(2-chlorophenyl)-1-methylpyrazole-4-carboxamide
CID 119617801

Frequently Asked Questions

What is the IUPAC name of 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid (CID 119221206) is 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cn(C(C)(C)C)nc1-c1ccccc1Cl.
What is the InChIKey of 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid?
The InChIKey is YMNDMHAEFUPAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-11(9-15(23)24)20-17(25)13-10-22(18(2,3)4)21-16(13)12-7-5-6-8-14(12)19/h5-8,10-11H,9H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid?
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid has a molecular weight of 363.85 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119221206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).