(3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine

C17H22FN3O — CID 124697837

IUPAC(3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN[C@H]1CCCOC1
InChIInChI=1S/C17H22FN3O/c1-12-17(10-19-15-4-3-9-22-11-15)13(2)21(20-12)16-7-5-14(18)6-8-16/h5-8,15,19H,3-4,9-11H2,1-2H3/t15-/m0/s1
InChIKeyFTLDTMXOCKNYBB-HNNXBMFYSA-N
MW303.38 g/mol
LogP2.90
Rot. Bonds4

About (3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine

(3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine (PubChem CID 124697837) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is (3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine
PubChem CID124697837
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name(3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN[C@H]1CCCOC1
InChIInChI=1S/C17H22FN3O/c1-12-17(10-19-15-4-3-9-22-11-15)13(2)21(20-12)16-7-5-14(18)6-8-16/h5-8,15,19H,3-4,9-11H2,1-2H3/t15-/m0/s1
InChIKeyFTLDTMXOCKNYBB-HNNXBMFYSA-N
XLogP2.90
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,3,5-trimethylpyrazol-4-yl)methyl]oxan-3-amine
CID 63359786
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
CID 56701607
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one
CID 50981127
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]oxan-3-amine
CID 115616397
1-(4-cyclopropylmorpholin-2-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]methanamine
CID 119124710
(8aR)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 126438262
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]pyrazin-2-amine
CID 134698262
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562254
N-[(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]cyclopropanamine
CID 61272914
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline
CID 46951838
1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 47814711

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine?
The IUPAC name of (3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine (CID 124697837) is (3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine.
What is the SMILES notation for (3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine?
The canonical SMILES for (3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine is Cc1nn(-c2ccc(F)cc2)c(C)c1CN[C@H]1CCCOC1.
What is the InChIKey of (3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine?
The InChIKey is FTLDTMXOCKNYBB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-12-17(10-19-15-4-3-9-22-11-15)13(2)21(20-12)16-7-5-14(18)6-8-16/h5-8,15,19H,3-4,9-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine?
(3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine has a molecular weight of 303.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine is sourced from PubChem (CID 124697837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).