2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid

C19H22FN3O3 — CID 119202444

IUPAC2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N(C1CC1)C(C)C(=O)O
InChIInChI=1S/C19H22FN3O3/c1-11-17(10-18(24)22(15-8-9-15)13(3)19(25)26)12(2)23(21-11)16-6-4-14(20)5-7-16/h4-7,13,15H,8-10H2,1-3H3,(H,25,26)
InChIKeyZLKMCCFHQVNWOQ-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.63
Rot. Bonds6

About 2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid

2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid (PubChem CID 119202444) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
PubChem CID119202444
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N(C1CC1)C(C)C(=O)O
InChIInChI=1S/C19H22FN3O3/c1-11-17(10-18(24)22(15-8-9-15)13(3)19(25)26)12(2)23(21-11)16-6-4-14(20)5-7-16/h4-7,13,15H,8-10H2,1-3H3,(H,25,26)
InChIKeyZLKMCCFHQVNWOQ-UHFFFAOYSA-N
XLogP2.63
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119443137
2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methylpropyl)amino]acetic acid
CID 119192760
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770
N-cyclopropyl-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methylcyclohexyl)acetamide
CID 55595083
1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 119166161
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119519197
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561121
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 55760214
3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
CID 119227970
2-[1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 119178008
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid (CID 119202444) is 2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N(C1CC1)C(C)C(=O)O.
What is the InChIKey of 2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The InChIKey is ZLKMCCFHQVNWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-11-17(10-18(24)22(15-8-9-15)13(3)19(25)26)12(2)23(21-11)16-6-4-14(20)5-7-16/h4-7,13,15H,8-10H2,1-3H3,(H,25,26).
What are the key properties of 2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid has a molecular weight of 359.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119202444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).