N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

C20H23ClN6O2 — CID 9462905

IUPACN-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C\c2c(C)nn(CC(C)C)c2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H23ClN6O2/c1-5-26-20(29)15-9-7-6-8-14(15)17(25-26)19(28)23-22-10-16-13(4)24-27(18(16)21)11-12(2)3/h6-10,12H,5,11H2,1-4H3,(H,23,28)/b22-10-
InChIKeySBTNQFKTQLVLGC-YVNNLAQVSA-N
MW414.90 g/mol
LogP2.99
Rot. Bonds6

About N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 9462905) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID9462905
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC NameN-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C\c2c(C)nn(CC(C)C)c2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H23ClN6O2/c1-5-26-20(29)15-9-7-6-8-14(15)17(25-26)19(28)23-22-10-16-13(4)24-27(18(16)21)11-12(2)3/h6-10,12H,5,11H2,1-4H3,(H,23,28)/b22-10-
InChIKeySBTNQFKTQLVLGC-YVNNLAQVSA-N
XLogP2.99
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 9015701
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135747828
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463029
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462939
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-4-(phenoxymethyl)benzamide
CID 8518126
3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55352766
2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9237733
N-[(Z)-[4-(dipropylamino)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9259188
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135749646
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42995647

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 9462905) is N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C\c2c(C)nn(CC(C)C)c2Cl)c2ccccc2c1=O.
What is the InChIKey of N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is SBTNQFKTQLVLGC-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-5-26-20(29)15-9-7-6-8-14(15)17(25-26)19(28)23-22-10-16-13(4)24-27(18(16)21)11-12(2)3/h6-10,12H,5,11H2,1-4H3,(H,23,28)/b22-10-.
What are the key properties of N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 414.90 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9462905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).