3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole

C14H16ClN3 — CID 66021415

IUPAC3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCc1ccnc(-n2nc3c(c2Cl)CCCCC3)c1
InChIInChI=1S/C14H16ClN3/c1-10-7-8-16-13(9-10)18-14(15)11-5-3-2-4-6-12(11)17-18/h7-9H,2-6H2,1H3
InChIKeyFAODTWXIZJFMBY-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.50
Rot. Bonds1

About 3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole

3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (PubChem CID 66021415) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
PubChem CID66021415
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCc1ccnc(-n2nc3c(c2Cl)CCCCC3)c1
InChIInChI=1S/C14H16ClN3/c1-10-7-8-16-13(9-10)18-14(15)11-5-3-2-4-6-12(11)17-18/h7-9H,2-6H2,1H3
InChIKeyFAODTWXIZJFMBY-UHFFFAOYSA-N
XLogP3.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The IUPAC name of 3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (CID 66021415) is 3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.
What is the SMILES notation for 3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The canonical SMILES for 3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is Cc1ccnc(-n2nc3c(c2Cl)CCCCC3)c1.
What is the InChIKey of 3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The InChIKey is FAODTWXIZJFMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-10-7-8-16-13(9-10)18-14(15)11-5-3-2-4-6-12(11)17-18/h7-9H,2-6H2,1H3.
What are the key properties of 3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole has a molecular weight of 261.76 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is sourced from PubChem (CID 66021415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).