1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone

C16H15Cl2N5O2 — CID 155104039

IUPAC1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
SMILESCn1ccc(-c2nc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIInChI=1S/C16H15Cl2N5O2/c1-22-4-2-10(21-22)14-12-8-6-23(11(25)7-24)5-3-9(8)19-15(12)13(17)16(18)20-14/h2,4,19,24H,3,5-7H2,1H3
InChIKeyXJWIAOJVGBRMGG-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.15
Rot. Bonds2

About 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone

1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone (PubChem CID 155104039) has the molecular formula C16H15Cl2N5O2 and a molecular weight of 380.24 g/mol. Its IUPAC name is 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
PubChem CID155104039
Molecular FormulaC16H15Cl2N5O2
Molecular Weight380.24 g/mol
Exact Mass379.06
IUPAC Name1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
SMILESCn1ccc(-c2nc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIInChI=1S/C16H15Cl2N5O2/c1-22-4-2-10(21-22)14-12-8-6-23(11(25)7-24)5-3-9(8)19-15(12)13(17)16(18)20-14/h2,4,19,24H,3,5-7H2,1H3
InChIKeyXJWIAOJVGBRMGG-UHFFFAOYSA-N
XLogP2.15
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone with MolForge

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Related Compounds

tert-butyl 10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 155117362
1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
CID 164791301
1-[6,7-dichloro-9-(1,3-dimethylpyrazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117474
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide;hydrochloride
CID 166630457
1-[6,7-dichloro-9-(2-hydroxyphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139388502
1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
CID 169147824
6-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-6-oxohexanoic acid
CID 176557912
1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 172580240
1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
CID 147848348
1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227269
1-[7-chloro-6-fluoro-9-[(3R)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387878
1-[5,6-dichloro-4-(cyclopropylmethoxy)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-2-hydroxyethanone
CID 155104046

Frequently Asked Questions

What is the IUPAC name of 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone?
The IUPAC name of 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone (CID 155104039) is 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone is Cn1ccc(-c2nc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1.
What is the InChIKey of 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone?
The InChIKey is XJWIAOJVGBRMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5O2/c1-22-4-2-10(21-22)14-12-8-6-23(11(25)7-24)5-3-9(8)19-15(12)13(17)16(18)20-14/h2,4,19,24H,3,5-7H2,1H3.
What are the key properties of 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone?
1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone has a molecular weight of 380.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone is sourced from PubChem (CID 155104039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).