(3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid

C19H16F3N5O4 — CID 90093535

IUPAC(3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2nccc(C(F)(F)F)n2)[nH]1
InChIInChI=1S/C19H16F3N5O4/c1-10-4-2-3-5-11(10)12(9-16(29)30)24-17(31)13-8-15(28)27(26-13)18-23-7-6-14(25-18)19(20,21)22/h2-8,12,26H,9H2,1H3,(H,24,31)(H,29,30)/t12-/m0/s1
InChIKeySVLFZLKHTWSHDK-LBPRGKRZSA-N
MW435.36 g/mol
LogP2.23
Rot. Bonds6

About (3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid

(3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 90093535) has the molecular formula C19H16F3N5O4 and a molecular weight of 435.36 g/mol. Its IUPAC name is (3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid
PubChem CID90093535
Molecular FormulaC19H16F3N5O4
Molecular Weight435.36 g/mol
Exact Mass435.12
IUPAC Name(3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2nccc(C(F)(F)F)n2)[nH]1
InChIInChI=1S/C19H16F3N5O4/c1-10-4-2-3-5-11(10)12(9-16(29)30)24-17(31)13-8-15(28)27(26-13)18-23-7-6-14(25-18)19(20,21)22/h2-8,12,26H,9H2,1H3,(H,24,31)(H,29,30)/t12-/m0/s1
InChIKeySVLFZLKHTWSHDK-LBPRGKRZSA-N
XLogP2.23
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 90093535) is (3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2nccc(C(F)(F)F)n2)[nH]1.
What is the InChIKey of (3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The InChIKey is SVLFZLKHTWSHDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16F3N5O4/c1-10-4-2-3-5-11(10)12(9-16(29)30)24-17(31)13-8-15(28)27(26-13)18-23-7-6-14(25-18)19(20,21)22/h2-8,12,26H,9H2,1H3,(H,24,31)(H,29,30)/t12-/m0/s1.
What are the key properties of (3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid?
(3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 435.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylphenyl)-3-[[3-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90093535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).