(4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone

C17H17ClN6O — CID 98062879

IUPAC(4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone
SMILESCc1cc2ncc3c(n2n1)C[C@H]1CC[C@H]3N1C(=O)c1nn(C)cc1Cl
InChIInChI=1S/C17H17ClN6O/c1-9-5-15-19-7-11-13-4-3-10(6-14(11)24(15)20-9)23(13)17(25)16-12(18)8-22(2)21-16/h5,7-8,10,13H,3-4,6H2,1-2H3/t10-,13-/m1/s1
InChIKeyXIPCTVCATSMTLU-ZWNOBZJWSA-N
MW356.82 g/mol
LogP2.33
Rot. Bonds1

About (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone

(4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone (PubChem CID 98062879) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone
PubChem CID98062879
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name(4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone
SMILESCc1cc2ncc3c(n2n1)C[C@H]1CC[C@H]3N1C(=O)c1nn(C)cc1Cl
InChIInChI=1S/C17H17ClN6O/c1-9-5-15-19-7-11-13-4-3-10(6-14(11)24(15)20-9)23(13)17(25)16-12(18)8-22(2)21-16/h5,7-8,10,13H,3-4,6H2,1-2H3/t10-,13-/m1/s1
InChIKeyXIPCTVCATSMTLU-ZWNOBZJWSA-N
XLogP2.33
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone (CID 98062879) is (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone is Cc1cc2ncc3c(n2n1)C[C@H]1CC[C@H]3N1C(=O)c1nn(C)cc1Cl.
What is the InChIKey of (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone?
The InChIKey is XIPCTVCATSMTLU-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H17ClN6O/c1-9-5-15-19-7-11-13-4-3-10(6-14(11)24(15)20-9)23(13)17(25)16-12(18)8-22(2)21-16/h5,7-8,10,13H,3-4,6H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone?
(4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone has a molecular weight of 356.82 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-3-yl)-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone is sourced from PubChem (CID 98062879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).