4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid

C18H23FN4O3 — CID 122075911

IUPAC4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid
SMILESCC(C)(C)c1cc(NC(=O)NCCCC(=O)O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H23FN4O3/c1-18(2,3)14-11-15(21-17(26)20-10-4-5-16(24)25)23(22-14)13-8-6-12(19)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,24,25)(H2,20,21,26)
InChIKeyFNNQIACMMAXFFI-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.30
Rot. Bonds6

About 4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid

4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid (PubChem CID 122075911) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid
PubChem CID122075911
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid
SMILESCC(C)(C)c1cc(NC(=O)NCCCC(=O)O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H23FN4O3/c1-18(2,3)14-11-15(21-17(26)20-10-4-5-16(24)25)23(22-14)13-8-6-12(19)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,24,25)(H2,20,21,26)
InChIKeyFNNQIACMMAXFFI-UHFFFAOYSA-N
XLogP3.30
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]butanoic acid
CID 122089728
5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
CID 5227802
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-5-methoxypentanamide
CID 86871838
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-cyclopentylpropanamide
CID 42731482
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]naphthalene-1-carboxamide
CID 142696740
3-tert-butyl-1-(4-fluorophenyl)-N-methylpyrazol-5-amine
CID 137395749
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid
CID 122091567
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122075912
N'-(3-tert-butyl-1-phenylpyrazol-5-yl)-N-(3-methoxypropyl)butanediamide
CID 4242290
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-methyl-3-methylsulfonylbenzamide
CID 47047157

Frequently Asked Questions

What is the IUPAC name of 4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid (CID 122075911) is 4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid is CC(C)(C)c1cc(NC(=O)NCCCC(=O)O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid?
The InChIKey is FNNQIACMMAXFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-18(2,3)14-11-15(21-17(26)20-10-4-5-16(24)25)23(22-14)13-8-6-12(19)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,24,25)(H2,20,21,26).
What are the key properties of 4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid?
4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid has a molecular weight of 362.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122075911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).