(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid

C19H17FN4O5 — CID 90094026

IUPAC(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)c2cc(=O)n(-c3cccc(F)c3)[nH]2)cn1
InChIInChI=1S/C19H17FN4O5/c1-29-16-6-5-11(10-21-16)14(9-18(26)27)22-19(28)15-8-17(25)24(23-15)13-4-2-3-12(20)7-13/h2-8,10,14,23H,9H2,1H3,(H,22,28)(H,26,27)/t14-/m0/s1
InChIKeyVPKGDZDLYRWEPC-AWEZNQCLSA-N
MW400.37 g/mol
LogP1.65
Rot. Bonds7

About (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid

(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid (PubChem CID 90094026) has the molecular formula C19H17FN4O5 and a molecular weight of 400.37 g/mol. Its IUPAC name is (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
PubChem CID90094026
Molecular FormulaC19H17FN4O5
Molecular Weight400.37 g/mol
Exact Mass400.12
IUPAC Name(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)c2cc(=O)n(-c3cccc(F)c3)[nH]2)cn1
InChIInChI=1S/C19H17FN4O5/c1-29-16-6-5-11(10-21-16)14(9-18(26)27)22-19(28)15-8-17(25)24(23-15)13-4-2-3-12(20)7-13/h2-8,10,14,23H,9H2,1H3,(H,22,28)(H,26,27)/t14-/m0/s1
InChIKeyVPKGDZDLYRWEPC-AWEZNQCLSA-N
XLogP1.65
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid (CID 90094026) is (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)c2cc(=O)n(-c3cccc(F)c3)[nH]2)cn1.
What is the InChIKey of (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The InChIKey is VPKGDZDLYRWEPC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17FN4O5/c1-29-16-6-5-11(10-21-16)14(9-18(26)27)22-19(28)15-8-17(25)24(23-15)13-4-2-3-12(20)7-13/h2-8,10,14,23H,9H2,1H3,(H,22,28)(H,26,27)/t14-/m0/s1.
What are the key properties of (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 400.37 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 90094026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).