N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide

C28H25N5O2 — CID 39763829

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C28H25N5O2/c1-3-32-27(34)24-17-11-10-16-23(24)26(30-32)28(35)31(2)18-21-19-33(22-14-8-5-9-15-22)29-25(21)20-12-6-4-7-13-20/h4-17,19H,3,18H2,1-2H3
InChIKeyIYERVTLWQXGMBB-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.54
Rot. Bonds6

About N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide

N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 39763829) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
PubChem CID39763829
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C28H25N5O2/c1-3-32-27(34)24-17-11-10-16-23(24)26(30-32)28(35)31(2)18-21-19-33(22-14-8-5-9-15-22)29-25(21)20-12-6-4-7-13-20/h4-17,19H,3,18H2,1-2H3
InChIKeyIYERVTLWQXGMBB-UHFFFAOYSA-N
XLogP4.54
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32771148
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-methylacetamide
CID 31801441
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 31333953
2-(2,4-dioxoquinazolin-1-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 29469726
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 9140790
methyl 5-[(1,3-diphenylpyrazol-4-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 35187589
N'-[(1,3-diphenylpyrazol-4-yl)methyl]-N'-methyl-N-propylbutanediamide
CID 56538169
3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 29465075
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 24547320
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,4-dimethylpentanamide
CID 46523369
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(2-methoxyethoxy)-N-methylbenzamide
CID 55996599
N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
CID 41439749

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide (CID 39763829) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is IYERVTLWQXGMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-3-32-27(34)24-17-11-10-16-23(24)26(30-32)28(35)31(2)18-21-19-33(22-14-8-5-9-15-22)29-25(21)20-12-6-4-7-13-20/h4-17,19H,3,18H2,1-2H3.
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 39763829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).