N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C22H17N7O2 — CID 166191523

IUPACN-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1[nH]n2c(=O)c3ccccc3nc2c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H17N7O2/c1-13-16(20-24-17-10-6-5-9-15(17)22(31)29(20)28-13)12-23-27-21(30)19-11-18(25-26-19)14-7-3-2-4-8-14/h2-12,28H,1H3,(H,25,26)(H,27,30)/b23-12+
InChIKeyFPZVHPYJACNPSI-FSJBWODESA-N
MW411.43 g/mol
LogP2.64
Rot. Bonds4

About N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 166191523) has the molecular formula C22H17N7O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID166191523
Molecular FormulaC22H17N7O2
Molecular Weight411.43 g/mol
Exact Mass411.14
IUPAC NameN-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1[nH]n2c(=O)c3ccccc3nc2c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H17N7O2/c1-13-16(20-24-17-10-6-5-9-15(17)22(31)29(20)28-13)12-23-27-21(30)19-11-18(25-26-19)14-7-3-2-4-8-14/h2-12,28H,1H3,(H,25,26)(H,27,30)/b23-12+
InChIKeyFPZVHPYJACNPSI-FSJBWODESA-N
XLogP2.64
TPSA120.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869850
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 136700625
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6890833
3-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891442
3-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 135519161
N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 2041756
N-[(2,4-dimethylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 58755391
N-[(4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 760671
N-[(2-hydroxy-4-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869653
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6105907
N-[(E)-(4-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6867328
N-(anthracen-9-ylmethylideneamino)-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 4046792

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 166191523) is N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is Cc1[nH]n2c(=O)c3ccccc3nc2c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is FPZVHPYJACNPSI-FSJBWODESA-N. The full InChI is InChI=1S/C22H17N7O2/c1-13-16(20-24-17-10-6-5-9-15(17)22(31)29(20)28-13)12-23-27-21(30)19-11-18(25-26-19)14-7-3-2-4-8-14/h2-12,28H,1H3,(H,25,26)(H,27,30)/b23-12+.
What are the key properties of N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166191523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).