(2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C16H18F3N3O3 — CID 167945977

IUPAC(2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)[C@@H](C)Cc2ccccc2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O.C2HF3O2/c1-10(8-12-6-4-3-5-7-12)14(18)15-13-9-11(2)16-17-13;3-2(4,5)1(6)7/h3-7,9-10H,8H2,1-2H3,(H2,15,16,17,18);(H,6,7)/t10-;/m0./s1
InChIKeyDNXCNFRTZYXBLV-PPHPATTJSA-N
MW357.33 g/mol
LogP3.17
Rot. Bonds4

About (2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 167945977) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is (2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID167945977
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name(2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)[C@@H](C)Cc2ccccc2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O.C2HF3O2/c1-10(8-12-6-4-3-5-7-12)14(18)15-13-9-11(2)16-17-13;3-2(4,5)1(6)7/h3-7,9-10H,8H2,1-2H3,(H2,15,16,17,18);(H,6,7)/t10-;/m0./s1
InChIKeyDNXCNFRTZYXBLV-PPHPATTJSA-N
XLogP3.17
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 167872069
3-[2-(aminomethyl)phenyl]-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 167770709
(2R)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfanylpropanamide
CID 95626076
2-hydroxy-N-(5-methyl-1H-pyrazol-3-yl)propanamide
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6-amino-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)heptanamide
CID 65291097
3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 167836834
(5-methyl-1H-pyrazol-3-yl)carbamic acid
CID 23091960
2-ethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide
CID 63820066
(2S)-2-methyl-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
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N-(5-methyl-1H-pyrazol-3-yl)-2-phenoxyacetamide
CID 47148567
N-(5-methyl-1H-pyrazol-3-yl)-3-oxo-3-phenylpropanamide
CID 110463355
2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-[5-(2-phenylpropyl)-1H-pyrazol-3-yl]propanamide
CID 87753369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 167945977) is (2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)[C@@H](C)Cc2ccccc2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is DNXCNFRTZYXBLV-PPHPATTJSA-N. The full InChI is InChI=1S/C14H17N3O.C2HF3O2/c1-10(8-12-6-4-3-5-7-12)14(18)15-13-9-11(2)16-17-13;3-2(4,5)1(6)7/h3-7,9-10H,8H2,1-2H3,(H2,15,16,17,18);(H,6,7)/t10-;/m0./s1.
What are the key properties of (2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 357.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167945977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).