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

C19H22N6O — CID 98062404

IUPAC3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCn1nccc1C
InChIInChI=1S/C19H22N6O/c1-12-9-18-20-11-15-16-4-3-14(10-17(15)25(18)22-12)24(16)19(26)6-8-23-13(2)5-7-21-23/h5,7,9,11,14,16H,3-4,6,8,10H2,1-2H3/t14-,16-/m0/s1
InChIKeyQSLMKTBGBRFLMM-HOCLYGCPSA-N
MW350.43 g/mol
LogP2.22
Rot. Bonds3

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

3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one (PubChem CID 98062404) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one
PubChem CID98062404
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCn1nccc1C
InChIInChI=1S/C19H22N6O/c1-12-9-18-20-11-15-16-4-3-14(10-17(15)25(18)22-12)24(16)19(26)6-8-23-13(2)5-7-21-23/h5,7,9,11,14,16H,3-4,6,8,10H2,1-2H3/t14-,16-/m0/s1
InChIKeyQSLMKTBGBRFLMM-HOCLYGCPSA-N
XLogP2.22
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one?
The IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one (CID 98062404) is 3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one?
The canonical SMILES for 3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one is Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCn1nccc1C.
What is the InChIKey of 3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one?
The InChIKey is QSLMKTBGBRFLMM-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H22N6O/c1-12-9-18-20-11-15-16-4-3-14(10-17(15)25(18)22-12)24(16)19(26)6-8-23-13(2)5-7-21-23/h5,7,9,11,14,16H,3-4,6,8,10H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one?
3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one has a molecular weight of 350.43 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one is sourced from PubChem (CID 98062404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).