1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole

C23H25ClN2S — CID 134377769

IUPAC1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole
SMILESCCCc1cc(C2CC2)n(-c2ccc(C3=C(Cl)CC=CC(SC)=C3)cc2)n1
InChIInChI=1S/C23H25ClN2S/c1-3-5-18-14-23(17-8-9-17)26(25-18)19-12-10-16(11-13-19)21-15-20(27-2)6-4-7-22(21)24/h4,6,10-15,17H,3,5,7-9H2,1-2H3
InChIKeyIDMJNBRXUZCGNF-UHFFFAOYSA-N
MW396.99 g/mol
LogP6.86
Rot. Bonds6

About 1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole

1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole (PubChem CID 134377769) has the molecular formula C23H25ClN2S and a molecular weight of 396.99 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole.

Molecular Properties

Compound Name1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole
PubChem CID134377769
Molecular FormulaC23H25ClN2S
Molecular Weight396.99 g/mol
Exact Mass396.14
IUPAC Name1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole
SMILESCCCc1cc(C2CC2)n(-c2ccc(C3=C(Cl)CC=CC(SC)=C3)cc2)n1
InChIInChI=1S/C23H25ClN2S/c1-3-5-18-14-23(17-8-9-17)26(25-18)19-12-10-16(11-13-19)21-15-20(27-2)6-4-7-22(21)24/h4,6,10-15,17H,3,5,7-9H2,1-2H3
InChIKeyIDMJNBRXUZCGNF-UHFFFAOYSA-N
XLogP6.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.99
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole?
The IUPAC name of 1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole (CID 134377769) is 1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole.
What is the SMILES notation for 1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole?
The canonical SMILES for 1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole is CCCc1cc(C2CC2)n(-c2ccc(C3=C(Cl)CC=CC(SC)=C3)cc2)n1.
What is the InChIKey of 1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole?
The InChIKey is IDMJNBRXUZCGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2S/c1-3-5-18-14-23(17-8-9-17)26(25-18)19-12-10-16(11-13-19)21-15-20(27-2)6-4-7-22(21)24/h4,6,10-15,17H,3,5,7-9H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole?
1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole has a molecular weight of 396.99 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole is sourced from PubChem (CID 134377769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).