3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid

C19H17FN4O3 — CID 72918140

IUPAC3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccnc1)C(=O)c1cc(-c2ccccc2F)n[nH]1
InChIInChI=1S/C19H17FN4O3/c20-15-6-2-1-5-14(15)16-10-17(23-22-16)19(27)24(9-7-18(25)26)12-13-4-3-8-21-11-13/h1-6,8,10-11H,7,9,12H2,(H,22,23)(H,25,26)
InChIKeyNFCPJEBLYIZBLF-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.73
Rot. Bonds7

About 3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid

3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid (PubChem CID 72918140) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is 3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid
PubChem CID72918140
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccnc1)C(=O)c1cc(-c2ccccc2F)n[nH]1
InChIInChI=1S/C19H17FN4O3/c20-15-6-2-1-5-14(15)16-10-17(23-22-16)19(27)24(9-7-18(25)26)12-13-4-3-8-21-11-13/h1-6,8,10-11H,7,9,12H2,(H,22,23)(H,25,26)
InChIKeyNFCPJEBLYIZBLF-UHFFFAOYSA-N
XLogP2.73
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82324870
3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82327660
3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 86906625
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263
3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69432761
4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
CID 651073
N-benzyl-N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 110886500
N,N-dibenzyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870925
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70755834
3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 175702087
3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69427576
3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69431332

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid (CID 72918140) is 3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid is O=C(O)CCN(Cc1cccnc1)C(=O)c1cc(-c2ccccc2F)n[nH]1.
What is the InChIKey of 3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid?
The InChIKey is NFCPJEBLYIZBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c20-15-6-2-1-5-14(15)16-10-17(23-22-16)19(27)24(9-7-18(25)26)12-13-4-3-8-21-11-13/h1-6,8,10-11H,7,9,12H2,(H,22,23)(H,25,26).
What are the key properties of 3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid?
3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid has a molecular weight of 368.37 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 72918140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).