3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid

C17H19ClFN3O3 — CID 91647062

IUPAC3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESCC(C)(C)n1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C17H19ClFN3O3/c1-17(2,3)22-9-11(8-20-22)16(25)21-14(7-15(23)24)10-4-5-12(18)13(19)6-10/h4-6,8-9,14H,7H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyOYTZOGYQTAMZTO-UHFFFAOYSA-N
MW367.81 g/mol
LogP3.38
Rot. Bonds5

About 3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid

3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid (PubChem CID 91647062) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is 3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid
PubChem CID91647062
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Name3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESCC(C)(C)n1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C17H19ClFN3O3/c1-17(2,3)22-9-11(8-20-22)16(25)21-14(7-15(23)24)10-4-5-12(18)13(19)6-10/h4-6,8-9,14H,7H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyOYTZOGYQTAMZTO-UHFFFAOYSA-N
XLogP3.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid?
The IUPAC name of 3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid (CID 91647062) is 3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid is CC(C)(C)n1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of 3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid?
The InChIKey is OYTZOGYQTAMZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c1-17(2,3)22-9-11(8-20-22)16(25)21-14(7-15(23)24)10-4-5-12(18)13(19)6-10/h4-6,8-9,14H,7H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid?
3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid has a molecular weight of 367.81 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 91647062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).