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

C19H21Cl2N5O2 — CID 155117362

IUPACtert-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
SMILESCn1ccc(-c2nc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)OC(C)(C)C)CC4)n1
InChIInChI=1S/C19H21Cl2N5O2/c1-19(2,3)28-18(27)26-8-6-11-10(9-26)13-15(12-5-7-25(4)24-12)23-17(21)14(20)16(13)22-11/h5,7,22H,6,8-9H2,1-4H3
InChIKeyZDFOSUGYRYAOEQ-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.56
Rot. Bonds1

About 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

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 (PubChem CID 155117362) has the molecular formula C19H21Cl2N5O2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155117362
Molecular FormulaC19H21Cl2N5O2
Molecular Weight422.32 g/mol
Exact Mass421.11
IUPAC Nametert-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
SMILESCn1ccc(-c2nc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)OC(C)(C)C)CC4)n1
InChIInChI=1S/C19H21Cl2N5O2/c1-19(2,3)28-18(27)26-8-6-11-10(9-26)13-15(12-5-7-25(4)24-12)23-17(21)14(20)16(13)22-11/h5,7,22H,6,8-9H2,1-4H3
InChIKeyZDFOSUGYRYAOEQ-UHFFFAOYSA-N
XLogP4.56
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130186
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
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
tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 169130195
tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate
CID 118902514
tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130267
tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 122580752
tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
CID 170567317
tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 69206345
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
tert-butyl 10-chloro-5-oxo-1,2,4,6-tetrahydropyrido[3,4-c][1,8]naphthyridine-3-carboxylate
CID 58564228
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccc(-c2nc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)OC(C)(C)C)CC4)n1.
What is the InChIKey of 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?
The InChIKey is ZDFOSUGYRYAOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O2/c1-19(2,3)28-18(27)26-8-6-11-10(9-26)13-15(12-5-7-25(4)24-12)23-17(21)14(20)16(13)22-11/h5,7,22H,6,8-9H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 422.32 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155117362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).