4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene

C19H13ClN6S — CID 4903274

IUPAC4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
SMILESClc1ccc(-c2cc(-c3nc4c5c6c(sc5ncn4n3)CCC6)[nH]n2)cc1
InChIInChI=1S/C19H13ClN6S/c20-11-6-4-10(5-7-11)13-8-14(24-23-13)17-22-18-16-12-2-1-3-15(12)27-19(16)21-9-26(18)25-17/h4-9H,1-3H2,(H,23,24)
InChIKeyQDAUUVUERDZQTK-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.54
Rot. Bonds2

About 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene

4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene (PubChem CID 4903274) has the molecular formula C19H13ClN6S and a molecular weight of 392.88 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
PubChem CID4903274
Molecular FormulaC19H13ClN6S
Molecular Weight392.88 g/mol
Exact Mass392.06
IUPAC Name4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
SMILESClc1ccc(-c2cc(-c3nc4c5c6c(sc5ncn4n3)CCC6)[nH]n2)cc1
InChIInChI=1S/C19H13ClN6S/c20-11-6-4-10(5-7-11)13-8-14(24-23-13)17-22-18-16-12-2-1-3-15(12)27-19(16)21-9-26(18)25-17/h4-9H,1-3H2,(H,23,24)
InChIKeyQDAUUVUERDZQTK-UHFFFAOYSA-N
XLogP4.54
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene with MolForge

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Related Compounds

4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4862487
4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 946996
4-(4-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4975246
15-[(4-chlorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 2900113
4-(furan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 773036
15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 2385593
4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4864800
4-[(3,4-dichlorophenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4773523
(Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine
CID 6222024
4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one
CID 4909025
4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4774703
2-(4-chlorophenyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 2439984

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The IUPAC name of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene (CID 4903274) is 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene is Clc1ccc(-c2cc(-c3nc4c5c6c(sc5ncn4n3)CCC6)[nH]n2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The InChIKey is QDAUUVUERDZQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6S/c20-11-6-4-10(5-7-11)13-8-14(24-23-13)17-22-18-16-12-2-1-3-15(12)27-19(16)21-9-26(18)25-17/h4-9H,1-3H2,(H,23,24).
What are the key properties of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene has a molecular weight of 392.88 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene is sourced from PubChem (CID 4903274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).