3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid

C18H16FN3O3S — CID 72844694

IUPAC3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2cc(C(=O)NC(CC(=O)O)c3ccc(F)cc3)n[nH]2)s1
InChIInChI=1S/C18H16FN3O3S/c1-10-2-7-16(26-10)14-8-15(22-21-14)18(25)20-13(9-17(23)24)11-3-5-12(19)6-4-11/h2-8,13H,9H2,1H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyLUHOTZQHHDKTEF-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.53
Rot. Bonds6

About 3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid

3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 72844694) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID72844694
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2cc(C(=O)NC(CC(=O)O)c3ccc(F)cc3)n[nH]2)s1
InChIInChI=1S/C18H16FN3O3S/c1-10-2-7-16(26-10)14-8-15(22-21-14)18(25)20-13(9-17(23)24)11-3-5-12(19)6-4-11/h2-8,13H,9H2,1H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyLUHOTZQHHDKTEF-UHFFFAOYSA-N
XLogP3.53
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 61032689
N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 51954505
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 167828873
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 39297316
3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119188731
N-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 97114757
3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119169568
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 167959032
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
3-(4-fluorophenyl)-3-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 84583373

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid (CID 72844694) is 3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid is Cc1ccc(-c2cc(C(=O)NC(CC(=O)O)c3ccc(F)cc3)n[nH]2)s1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is LUHOTZQHHDKTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-10-2-7-16(26-10)14-8-15(22-21-14)18(25)20-13(9-17(23)24)11-3-5-12(19)6-4-11/h2-8,13H,9H2,1H3,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 373.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 72844694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).