3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one

C19H16F3N5O3 — CID 37057489

IUPAC3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one
SMILESO=C(c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F)N1CCO[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)17-13(10-23-27(17)15-6-7-16(28)25-24-15)18(29)26-8-9-30-14(11-26)12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H,25,28)/t14-/m1/s1
InChIKeyIZJWRPSNXVIIBN-CQSZACIVSA-N
MW419.36 g/mol
LogP2.19
Rot. Bonds3

About 3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one

3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one (PubChem CID 37057489) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one
PubChem CID37057489
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one
SMILESO=C(c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F)N1CCO[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)17-13(10-23-27(17)15-6-7-16(28)25-24-15)18(29)26-8-9-30-14(11-26)12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H,25,28)/t14-/m1/s1
InChIKeyIZJWRPSNXVIIBN-CQSZACIVSA-N
XLogP2.19
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-Methyl-4-[2-methyl-2-(4-methylphenyl)morpholine-4-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049141
5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1-phenylpyrazole-4-carboxamide
CID 73442096
N-(2-butoxy-2-(p-tolyl)ethyl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 171661723
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-(2-phenylmorpholin-4-yl)methanone
CID 47021892
1-(1-{3-[2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 56876307
3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-yloxyethyl)phenyl]pyrazole-4-carboxamide
CID 59559823
2-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66686871
benzyl 3-[2-(difluoromethoxy)ethylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 153574401
benzyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 156773130
N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 161698193
N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethyl)-4,5-dihydropyrimidin-6-yl]pyrazole-4-carboxamide
CID 163523448
4-methyl-5-phenyl-3-[1-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3476792

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one (CID 37057489) is 3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one is O=C(c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F)N1CCO[C@@H](c2ccccc2)C1.
What is the InChIKey of 3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one?
The InChIKey is IZJWRPSNXVIIBN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c20-19(21,22)17-13(10-23-27(17)15-6-7-16(28)25-24-15)18(29)26-8-9-30-14(11-26)12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H,25,28)/t14-/m1/s1.
What are the key properties of 3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one?
3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one has a molecular weight of 419.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-phenylmorpholine-4-carbonyl]-5-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 37057489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).