1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol

C18H23F2N3O — CID 121280902

IUPAC1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol
SMILESCCn1cc(-c2cccc(C(N)C3(O)CCC(F)(F)CC3)c2)cn1
InChIInChI=1S/C18H23F2N3O/c1-2-23-12-15(11-22-23)13-4-3-5-14(10-13)16(21)17(24)6-8-18(19,20)9-7-17/h3-5,10-12,16,24H,2,6-9,21H2,1H3
InChIKeyXSYPESRZKQLNQX-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.51
Rot. Bonds4

About 1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol

1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol (PubChem CID 121280902) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol.

Molecular Properties

Compound Name1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol
PubChem CID121280902
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol
SMILESCCn1cc(-c2cccc(C(N)C3(O)CCC(F)(F)CC3)c2)cn1
InChIInChI=1S/C18H23F2N3O/c1-2-23-12-15(11-22-23)13-4-3-5-14(10-13)16(21)17(24)6-8-18(19,20)9-7-17/h3-5,10-12,16,24H,2,6-9,21H2,1H3
InChIKeyXSYPESRZKQLNQX-UHFFFAOYSA-N
XLogP3.51
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2,2-Dimethylpropyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
CID 59492537
4-(1-Propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492602
4-(1-Tert-butylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492690
4-[1-(2-Methylpropyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
CID 59492700
4-(1-Ethylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-9-ol
CID 59493199
2,2,2-Trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol
CID 134859427
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol
CID 56883851
1-[[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 75469015
[(1R,4S)-4-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]cyclopent-2-en-1-yl]methanol
CID 86787511
1-[1-(2-Fluorophenyl)propylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 91660054
[(1S)-1-[(1-propan-2-ylpyrazol-4-yl)methylamino]-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 125141383
(1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine
CID 171359528

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol?
The IUPAC name of 1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol (CID 121280902) is 1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol.
What is the SMILES notation for 1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol?
The canonical SMILES for 1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol is CCn1cc(-c2cccc(C(N)C3(O)CCC(F)(F)CC3)c2)cn1.
What is the InChIKey of 1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol?
The InChIKey is XSYPESRZKQLNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-2-23-12-15(11-22-23)13-4-3-5-14(10-13)16(21)17(24)6-8-18(19,20)9-7-17/h3-5,10-12,16,24H,2,6-9,21H2,1H3.
What are the key properties of 1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol?
1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol has a molecular weight of 335.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-(1-ethylpyrazol-4-yl)phenyl]methyl]-4,4-difluorocyclohexan-1-ol is sourced from PubChem (CID 121280902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).