N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C24H22N6O — CID 6862145

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C24H22N6O/c1-15-21(16(2)30(29-15)18-9-4-3-5-10-18)14-25-28-24(31)23-20-13-12-17-8-6-7-11-19(17)22(20)26-27-23/h3-11,14H,12-13H2,1-2H3,(H,26,27)(H,28,31)/b25-14+
InChIKeyIFYKWZHZDHIOJY-AFUMVMLFSA-N
MW410.48 g/mol
LogP3.74
Rot. Bonds4

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 6862145) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID6862145
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C24H22N6O/c1-15-21(16(2)30(29-15)18-9-4-3-5-10-18)14-25-28-24(31)23-20-13-12-17-8-6-7-11-19(17)22(20)26-27-23/h3-11,14H,12-13H2,1-2H3,(H,26,27)(H,28,31)/b25-14+
InChIKeyIFYKWZHZDHIOJY-AFUMVMLFSA-N
XLogP3.74
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 6862145) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1[nH]nc2c1CCc1ccccc1-2.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is IFYKWZHZDHIOJY-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H22N6O/c1-15-21(16(2)30(29-15)18-9-4-3-5-10-18)14-25-28-24(31)23-20-13-12-17-8-6-7-11-19(17)22(20)26-27-23/h3-11,14H,12-13H2,1-2H3,(H,26,27)(H,28,31)/b25-14+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 6862145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).