2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone

C24H24N6O — CID 165010325

IUPAC2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone
SMILESC=C1NC[C@@H](C)n2c1cc1ccc(C(=O)Cc3cnn(Cc4ccc(N)cc4)c3)nc12
InChIInChI=1S/C24H24N6O/c1-15-11-26-16(2)22-10-19-5-8-21(28-24(19)30(15)22)23(31)9-18-12-27-29(14-18)13-17-3-6-20(25)7-4-17/h3-8,10,12,14-15,26H,2,9,11,13,25H2,1H3/t15-/m1/s1
InChIKeyJPJMXWRKEQPTCU-OAHLLOKOSA-N
MW412.50 g/mol
LogP3.42
Rot. Bonds5

About 2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone

2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone (PubChem CID 165010325) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone.

Molecular Properties

Compound Name2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone
PubChem CID165010325
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone
SMILESC=C1NC[C@@H](C)n2c1cc1ccc(C(=O)Cc3cnn(Cc4ccc(N)cc4)c3)nc12
InChIInChI=1S/C24H24N6O/c1-15-11-26-16(2)22-10-19-5-8-21(28-24(19)30(15)22)23(31)9-18-12-27-29(14-18)13-17-3-6-20(25)7-4-17/h3-8,10,12,14-15,26H,2,9,11,13,25H2,1H3/t15-/m1/s1
InChIKeyJPJMXWRKEQPTCU-OAHLLOKOSA-N
XLogP3.42
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone?
The IUPAC name of 2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone (CID 165010325) is 2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone.
What is the SMILES notation for 2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone?
The canonical SMILES for 2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone is C=C1NC[C@@H](C)n2c1cc1ccc(C(=O)Cc3cnn(Cc4ccc(N)cc4)c3)nc12.
What is the InChIKey of 2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone?
The InChIKey is JPJMXWRKEQPTCU-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24N6O/c1-15-11-26-16(2)22-10-19-5-8-21(28-24(19)30(15)22)23(31)9-18-12-27-29(14-18)13-17-3-6-20(25)7-4-17/h3-8,10,12,14-15,26H,2,9,11,13,25H2,1H3/t15-/m1/s1.
What are the key properties of 2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone?
2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone has a molecular weight of 412.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone is sourced from PubChem (CID 165010325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).