1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one

C25H24ClN7O — CID 118159832

IUPAC1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one
SMILESCc1nnc2ccc3c(cc(-c4ccn(CCC(=O)N5CCC5)n4)n3Cc3cccc(Cl)c3)n12
InChIInChI=1S/C25H24ClN7O/c1-17-27-28-24-7-6-21-23(33(17)24)15-22(32(21)16-18-4-2-5-19(26)14-18)20-8-12-31(29-20)13-9-25(34)30-10-3-11-30/h2,4-8,12,14-15H,3,9-11,13,16H2,1H3
InChIKeyKCORPAJGHBFZNF-UHFFFAOYSA-N
MW473.97 g/mol
LogP4.18
Rot. Bonds6

About 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one

1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one (PubChem CID 118159832) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one
PubChem CID118159832
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC Name1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one
SMILESCc1nnc2ccc3c(cc(-c4ccn(CCC(=O)N5CCC5)n4)n3Cc3cccc(Cl)c3)n12
InChIInChI=1S/C25H24ClN7O/c1-17-27-28-24-7-6-21-23(33(17)24)15-22(32(21)16-18-4-2-5-19(26)14-18)20-8-12-31(29-20)13-9-25(34)30-10-3-11-30/h2,4-8,12,14-15H,3,9-11,13,16H2,1H3
InChIKeyKCORPAJGHBFZNF-UHFFFAOYSA-N
XLogP4.18
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one with MolForge

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Related Compounds

Cct251455
CID 66547425
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5-amino-N-[3-(5-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063121
5-amino-N-[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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CID 66851323
N-[3-(2,5-dichlorophenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496595
7-[(3-Chlorophenyl)methyl]-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129116708
3-(4-Chloro-phenyl)-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10458486
N-[3-(5-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71459077
1,3,8-Trimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10340883
5-amino-N-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063067
4-(Azetidin-1-yl)-5-[5-(5-chloro-2-pyridinyl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 60163253

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one (CID 118159832) is 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one is Cc1nnc2ccc3c(cc(-c4ccn(CCC(=O)N5CCC5)n4)n3Cc3cccc(Cl)c3)n12.
What is the InChIKey of 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one?
The InChIKey is KCORPAJGHBFZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O/c1-17-27-28-24-7-6-21-23(33(17)24)15-22(32(21)16-18-4-2-5-19(26)14-18)20-8-12-31(29-20)13-9-25(34)30-10-3-11-30/h2,4-8,12,14-15H,3,9-11,13,16H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one?
1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one has a molecular weight of 473.97 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 118159832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).