4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane

C18H21ClN6 — CID 142379873

IUPAC4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane
SMILESCC1CCCCC1.Clc1cn[nH]c1-c1nc2c(cnc3[nH]ccc32)[nH]1
InChIInChI=1S/C11H7ClN6.C7H14/c12-6-3-15-18-9(6)11-16-7-4-14-10-5(1-2-13-10)8(7)17-11;1-7-5-3-2-4-6-7/h1-4H,(H,13,14)(H,15,18)(H,16,17);7H,2-6H2,1H3
InChIKeyRNSCOMMSYLJNOR-UHFFFAOYSA-N
MW356.86 g/mol
LogP5.07
Rot. Bonds1

About 4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane

4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane (PubChem CID 142379873) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane.

Molecular Properties

Compound Name4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane
PubChem CID142379873
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane
SMILESCC1CCCCC1.Clc1cn[nH]c1-c1nc2c(cnc3[nH]ccc32)[nH]1
InChIInChI=1S/C11H7ClN6.C7H14/c12-6-3-15-18-9(6)11-16-7-4-14-10-5(1-2-13-10)8(7)17-11;1-7-5-3-2-4-6-7/h1-4H,(H,13,14)(H,15,18)(H,16,17);7H,2-6H2,1H3
InChIKeyRNSCOMMSYLJNOR-UHFFFAOYSA-N
XLogP5.07
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.86
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine
CID 67216423
N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
CID 67325591
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)piperidin-1-yl]ethanone
CID 135142976
3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole
CID 167174906
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)cyclopropanesulfonamide
CID 123233529
2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile
CID 163362976
3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide
CID 142379881
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123
5-chloro-N-(1-methylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 58896827
2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 142379943
3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 15953425
tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate
CID 163363010

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane?
The IUPAC name of 4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane (CID 142379873) is 4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane.
What is the SMILES notation for 4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane?
The canonical SMILES for 4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane is CC1CCCCC1.Clc1cn[nH]c1-c1nc2c(cnc3[nH]ccc32)[nH]1.
What is the InChIKey of 4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane?
The InChIKey is RNSCOMMSYLJNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN6.C7H14/c12-6-3-15-18-9(6)11-16-7-4-14-10-5(1-2-13-10)8(7)17-11;1-7-5-3-2-4-6-7/h1-4H,(H,13,14)(H,15,18)(H,16,17);7H,2-6H2,1H3.
What are the key properties of 4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane?
4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane has a molecular weight of 356.86 g/mol, XLogP of 5.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane is sourced from PubChem (CID 142379873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).