1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol

C21H27F2N3O — CID 121281147

IUPAC1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol
SMILESC=CCNC(c1cccc(-c2cnn(CC)c2)c1)C1(O)CCC(F)(F)CC1
InChIInChI=1S/C21H27F2N3O/c1-3-12-24-19(20(27)8-10-21(22,23)11-9-20)17-7-5-6-16(13-17)18-14-25-26(4-2)15-18/h3,5-7,13-15,19,24,27H,1,4,8-12H2,2H3
InChIKeyKNFLGEYUJLKUIV-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.33
Rot. Bonds7

About 1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol

1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol (PubChem CID 121281147) has the molecular formula C21H27F2N3O and a molecular weight of 375.46 g/mol. Its IUPAC name is 1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol.

Molecular Properties

Compound Name1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol
PubChem CID121281147
Molecular FormulaC21H27F2N3O
Molecular Weight375.46 g/mol
Exact Mass375.21
IUPAC Name1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol
SMILESC=CCNC(c1cccc(-c2cnn(CC)c2)c1)C1(O)CCC(F)(F)CC1
InChIInChI=1S/C21H27F2N3O/c1-3-12-24-19(20(27)8-10-21(22,23)11-9-20)17-7-5-6-16(13-17)18-14-25-26(4-2)15-18/h3,5-7,13-15,19,24,27H,1,4,8-12H2,2H3
InChIKeyKNFLGEYUJLKUIV-UHFFFAOYSA-N
XLogP4.33
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol?
The IUPAC name of 1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol (CID 121281147) is 1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol.
What is the SMILES notation for 1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol?
The canonical SMILES for 1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol is C=CCNC(c1cccc(-c2cnn(CC)c2)c1)C1(O)CCC(F)(F)CC1.
What is the InChIKey of 1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol?
The InChIKey is KNFLGEYUJLKUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O/c1-3-12-24-19(20(27)8-10-21(22,23)11-9-20)17-7-5-6-16(13-17)18-14-25-26(4-2)15-18/h3,5-7,13-15,19,24,27H,1,4,8-12H2,2H3.
What are the key properties of 1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol?
1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol has a molecular weight of 375.46 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-ethylpyrazol-4-yl)phenyl]-(prop-2-enylamino)methyl]-4,4-difluorocyclohexan-1-ol is sourced from PubChem (CID 121281147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).