3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole

C15H11N3 — CID 143801537

IUPAC3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole
SMILESC(#Cc1[nH]nc2c1CC=CC=C2)c1cccnc1
InChIInChI=1S/C15H11N3/c1-2-6-13-14(7-3-1)17-18-15(13)9-8-12-5-4-10-16-11-12/h1-5,7,10-11H,6H2,(H,17,18)
InChIKeyLDPBGYUWDWKXCW-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.33
Rot. Bonds

About 3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole

3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole (PubChem CID 143801537) has the molecular formula C15H11N3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole.

Molecular Properties

Compound Name3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole
PubChem CID143801537
Molecular FormulaC15H11N3
Molecular Weight233.27 g/mol
Exact Mass233.10
IUPAC Name3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole
SMILESC(#Cc1[nH]nc2c1CC=CC=C2)c1cccnc1
InChIInChI=1S/C15H11N3/c1-2-6-13-14(7-3-1)17-18-15(13)9-8-12-5-4-10-16-11-12/h1-5,7,10-11H,6H2,(H,17,18)
InChIKeyLDPBGYUWDWKXCW-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine
CID 142193373
3-[2-(4-methylphenyl)ethynyl]pyridine
CID 11252533
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
3-[2-(3-methylphenyl)ethynyl]pyridine
CID 67047652
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
N-methyl-4-(2-pyridin-3-ylethynyl)aniline
CID 151245112
3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine
CID 154654114
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
5-bromo-2-(2-pyridin-3-ylethynyl)pyridine
CID 89485429
4-pyridin-3-ylbut-3-yn-2-ol
CID 11147806
3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine
CID 153398163
ethane;3-ethynylpyridine
CID 143766952

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole?
The IUPAC name of 3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole (CID 143801537) is 3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole.
What is the SMILES notation for 3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole?
The canonical SMILES for 3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole is C(#Cc1[nH]nc2c1CC=CC=C2)c1cccnc1.
What is the InChIKey of 3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole?
The InChIKey is LDPBGYUWDWKXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3/c1-2-6-13-14(7-3-1)17-18-15(13)9-8-12-5-4-10-16-11-12/h1-5,7,10-11H,6H2,(H,17,18).
What are the key properties of 3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole?
3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole has a molecular weight of 233.27 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole is sourced from PubChem (CID 143801537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).