4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C12H9ClN6S — CID 19573645

IUPAC4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1c(Cl)c(-c2nc3c4ccsc4ncn3n2)nn1C
InChIInChI=1S/C12H9ClN6S/c1-6-8(13)9(16-18(6)2)10-15-11-7-3-4-20-12(7)14-5-19(11)17-10/h3-5H,1-2H3
InChIKeyGSJKYSYUIXZUNP-UHFFFAOYSA-N
MW304.77 g/mol
LogP2.70
Rot. Bonds1

About 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19573645) has the molecular formula C12H9ClN6S and a molecular weight of 304.77 g/mol. Its IUPAC name is 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19573645
Molecular FormulaC12H9ClN6S
Molecular Weight304.77 g/mol
Exact Mass304.03
IUPAC Name4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1c(Cl)c(-c2nc3c4ccsc4ncn3n2)nn1C
InChIInChI=1S/C12H9ClN6S/c1-6-8(13)9(16-18(6)2)10-15-11-7-3-4-20-12(7)14-5-19(11)17-10/h3-5H,1-2H3
InChIKeyGSJKYSYUIXZUNP-UHFFFAOYSA-N
XLogP2.70
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

4-(4-chloro-1,3-dimethylpyrazol-5-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573611
4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573620
1-methyl-5-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine
CID 19573606
methyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19580960
4-(2-methylfuran-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571317
4-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573610
4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573642
4-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571325
4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573800
4-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573782
4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573775
4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573660

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19573645) is 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1c(Cl)c(-c2nc3c4ccsc4ncn3n2)nn1C.
What is the InChIKey of 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is GSJKYSYUIXZUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6S/c1-6-8(13)9(16-18(6)2)10-15-11-7-3-4-20-12(7)14-5-19(11)17-10/h3-5H,1-2H3.
What are the key properties of 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 304.77 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19573645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).