5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid

C18H22ClN3O3 — CID 5227802

IUPAC5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)c1cc(NC(=O)CCCC(=O)O)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H22ClN3O3/c1-18(2,3)14-11-15(20-16(23)5-4-6-17(24)25)22(21-14)13-9-7-12(19)8-10-13/h7-11H,4-6H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyJOFJIUBTHLKIGL-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.02
Rot. Bonds6

About 5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid

5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid (PubChem CID 5227802) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
PubChem CID5227802
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)c1cc(NC(=O)CCCC(=O)O)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H22ClN3O3/c1-18(2,3)14-11-15(20-16(23)5-4-6-17(24)25)22(21-14)13-9-7-12(19)8-10-13/h7-11H,4-6H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyJOFJIUBTHLKIGL-UHFFFAOYSA-N
XLogP4.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-4-oxo-4-piperidin-1-ylbutanamide
CID 4613049
4-amino-N-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]butanamide;hydrochloride
CID 119294975
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide
CID 42731921
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 42732663
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]pentanamide
CID 46114373
(2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide
CID 6548930
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 60516375
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 42734922
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 1056408
4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid
CID 122075911
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-5-methoxypentanamide
CID 86871838

Frequently Asked Questions

What is the IUPAC name of 5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid (CID 5227802) is 5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid is CC(C)(C)c1cc(NC(=O)CCCC(=O)O)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid?
The InChIKey is JOFJIUBTHLKIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-18(2,3)14-11-15(20-16(23)5-4-6-17(24)25)22(21-14)13-9-7-12(19)8-10-13/h7-11H,4-6H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid?
5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid has a molecular weight of 363.85 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 5227802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).