2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile

C18H20FN3 — CID 82591962

IUPAC2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESCC(C)c1nn(-c2cccc(F)c2)c2c1C(CC#N)CCC2
InChIInChI=1S/C18H20FN3/c1-12(2)18-17-13(9-10-20)5-3-8-16(17)22(21-18)15-7-4-6-14(19)11-15/h4,6-7,11-13H,3,5,8-9H2,1-2H3
InChIKeyOEKYJVPYYQYFTQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.47
Rot. Bonds3

About 2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile

2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (PubChem CID 82591962) has the molecular formula C18H20FN3 and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
PubChem CID82591962
Molecular FormulaC18H20FN3
Molecular Weight297.38 g/mol
Exact Mass297.16
IUPAC Name2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESCC(C)c1nn(-c2cccc(F)c2)c2c1C(CC#N)CCC2
InChIInChI=1S/C18H20FN3/c1-12(2)18-17-13(9-10-20)5-3-8-16(17)22(21-18)15-7-4-6-14(19)11-15/h4,6-7,11-13H,3,5,8-9H2,1-2H3
InChIKeyOEKYJVPYYQYFTQ-UHFFFAOYSA-N
XLogP4.47
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-chlorophenyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82591864
1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one
CID 82591029
2-(1-phenyl-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591522
4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 82591742
2-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-3-yl]acetonitrile
CID 82084653
1-(3-chlorophenyl)-3-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 82592556
1-(3-fluorophenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 84647310
2-[1-(3-chlorophenyl)-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591582
2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82592040
2-[1-(3-fluorophenyl)-5-methoxy-3-propan-2-ylpyrazol-4-yl]ethanamine
CID 117123906
5-chloro-3-cyclopropyl-1-(3-fluorophenyl)pyrazole-4-carbonitrile
CID 63788275
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 122107317

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (CID 82591962) is 2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is CC(C)c1nn(-c2cccc(F)c2)c2c1C(CC#N)CCC2.
What is the InChIKey of 2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The InChIKey is OEKYJVPYYQYFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3/c1-12(2)18-17-13(9-10-20)5-3-8-16(17)22(21-18)15-7-4-6-14(19)11-15/h4,6-7,11-13H,3,5,8-9H2,1-2H3.
What are the key properties of 2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile has a molecular weight of 297.38 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is sourced from PubChem (CID 82591962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).