4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C16H15N3O2 — CID 82591742

IUPAC4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESN#CCC1CCCc2c1c(C(=O)O)nn2-c1ccccc1
InChIInChI=1S/C16H15N3O2/c17-10-9-11-5-4-8-13-14(11)15(16(20)21)18-19(13)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-9H2,(H,20,21)
InChIKeyIKHNIOFMUDFVMK-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.90
Rot. Bonds3

About 4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 82591742) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID82591742
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESN#CCC1CCCc2c1c(C(=O)O)nn2-c1ccccc1
InChIInChI=1S/C16H15N3O2/c17-10-9-11-5-4-8-13-14(11)15(16(20)21)18-19(13)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-9H2,(H,20,21)
InChIKeyIKHNIOFMUDFVMK-UHFFFAOYSA-N
XLogP2.90
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chlorophenyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82591864
2-(1-phenyl-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591522
2-[1-(3-fluorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82591962
3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 67029442
3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680776
[3-(aminomethyl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 119484409
1-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 82592484
3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide
CID 82591880
4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 82592356
(4-hydroxypiperidin-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 110895194
phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389
(4-aminopiperidin-1-yl)-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone;hydrochloride
CID 119373981

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 82591742) is 4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is N#CCC1CCCc2c1c(C(=O)O)nn2-c1ccccc1.
What is the InChIKey of 4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is IKHNIOFMUDFVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-10-9-11-5-4-8-13-14(11)15(16(20)21)18-19(13)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-9H2,(H,20,21).
What are the key properties of 4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 82591742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).