(Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine

C9H13F2N3 — CID 177316698

IUPAC(Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine
SMILESCC/C=C(\N)c1cnn(CC(F)F)c1
InChIInChI=1S/C9H13F2N3/c1-2-3-8(12)7-4-13-14(5-7)6-9(10)11/h3-5,9H,2,6,12H2,1H3/b8-3-
InChIKeyDUOXXHKZIYSQOV-BAQGIRSFSA-N
MW201.22 g/mol
LogP1.86
Rot. Bonds4

About (Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine

(Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine (PubChem CID 177316698) has the molecular formula C9H13F2N3 and a molecular weight of 201.22 g/mol. Its IUPAC name is (Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine
PubChem CID177316698
Molecular FormulaC9H13F2N3
Molecular Weight201.22 g/mol
Exact Mass201.11
IUPAC Name(Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine
SMILESCC/C=C(\N)c1cnn(CC(F)F)c1
InChIInChI=1S/C9H13F2N3/c1-2-3-8(12)7-4-13-14(5-7)6-9(10)11/h3-5,9H,2,6,12H2,1H3/b8-3-
InChIKeyDUOXXHKZIYSQOV-BAQGIRSFSA-N
XLogP1.86
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3Z,5Z)-1,1,1-trifluoro-6-[1-[(3E)-4-fluoro-5-methyliminopenta-1,3-dien-2-yl]pyrazol-4-yl]-6-iodohexa-3,5-dien-2-imine
CID 117801769
(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
CID 118951926
4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole
CID 118951977
4-(1-Fluorobut-2-en-2-yl)-1-methylpyrazole
CID 123461946
7-Ethenyl-3-fluoro-5-(1-methylpyrazol-4-yl)cyclohepta-1,2,4,6-tetraen-1-amine
CID 126763540
4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole
CID 130228195
1-(2,2-difluoroethyl)-4-[(E)-prop-1-enyl]pyrazole
CID 132036005
(3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine
CID 134188061
4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole
CID 135175779
(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine
CID 135295117
N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide
CID 137209325
(E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine
CID 145048658

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine?
The IUPAC name of (Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine (CID 177316698) is (Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine.
What is the SMILES notation for (Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine?
The canonical SMILES for (Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine is CC/C=C(\N)c1cnn(CC(F)F)c1.
What is the InChIKey of (Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine?
The InChIKey is DUOXXHKZIYSQOV-BAQGIRSFSA-N. The full InChI is InChI=1S/C9H13F2N3/c1-2-3-8(12)7-4-13-14(5-7)6-9(10)11/h3-5,9H,2,6,12H2,1H3/b8-3-.
What are the key properties of (Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine?
(Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine has a molecular weight of 201.22 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine is sourced from PubChem (CID 177316698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).