(2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane

C14H16F3N5O — CID 97197140

IUPAC(2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
SMILESFC(F)(F)c1ccnc(N2CCCO[C@H](Cn3cccn3)C2)n1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)12-3-5-18-13(20-12)21-6-2-8-23-11(9-21)10-22-7-1-4-19-22/h1,3-5,7,11H,2,6,8-10H2/t11-/m0/s1
InChIKeyJVQUNXGQYGTDEH-NSHDSACASA-N
MW327.31 g/mol
LogP1.99
Rot. Bonds3

About (2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane

(2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane (PubChem CID 97197140) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is (2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
PubChem CID97197140
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
SMILESFC(F)(F)c1ccnc(N2CCCO[C@H](Cn3cccn3)C2)n1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)12-3-5-18-13(20-12)21-6-2-8-23-11(9-21)10-22-7-1-4-19-22/h1,3-5,7,11H,2,6,8-10H2/t11-/m0/s1
InChIKeyJVQUNXGQYGTDEH-NSHDSACASA-N
XLogP1.99
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
CID 72882586
(6S)-6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-6-ol
CID 96360698
4-[2-(1-ethyl-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-yl]morpholine
CID 121496357
4-{5-Methylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane
CID 134160498
2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
CID 164630287
2-[3-(Trifluoromethyl)-1H-pyrazole-1-yl]-4-morpholino-6-methylpyrimidine
CID 11335968
Ethyl 2-[methyl-[4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]acetate
CID 23546015
4-[2-(3-Fluoropyrazol-1-yl)-6-methylpyrimidin-4-yl]morpholine
CID 57806055
N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1,4-oxazepan-4-yl)pyrimidin-4-amine
CID 132206764
1-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3-[4-[(2R)-2-methylmorpholin-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-2-one
CID 168862908
N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 45834158
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 53556862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
The IUPAC name of (2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane (CID 97197140) is (2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane.
What is the SMILES notation for (2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
The canonical SMILES for (2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane is FC(F)(F)c1ccnc(N2CCCO[C@H](Cn3cccn3)C2)n1.
What is the InChIKey of (2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
The InChIKey is JVQUNXGQYGTDEH-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3N5O/c15-14(16,17)12-3-5-18-13(20-12)21-6-2-8-23-11(9-21)10-22-7-1-4-19-22/h1,3-5,7,11H,2,6,8-10H2/t11-/m0/s1.
What are the key properties of (2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
(2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane has a molecular weight of 327.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane is sourced from PubChem (CID 97197140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).