N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide

C23H23N5O3 — CID 40709624

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C23H23N5O3/c1-15-20(16(2)28(24-15)17-9-5-4-6-10-17)13-26(3)21(29)14-27-23(31)19-12-8-7-11-18(19)22(30)25-27/h4-12H,13-14H2,1-3H3,(H,25,30)
InChIKeyGFLQSNUOSZUVNP-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.15
Rot. Bonds5

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide (PubChem CID 40709624) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
PubChem CID40709624
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C23H23N5O3/c1-15-20(16(2)28(24-15)17-9-5-4-6-10-17)13-26(3)21(29)14-27-23(31)19-12-8-7-11-18(19)22(30)25-27/h4-12H,13-14H2,1-3H3,(H,25,30)
InChIKeyGFLQSNUOSZUVNP-UHFFFAOYSA-N
XLogP2.15
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
CID 134023520
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide
CID 27854104
3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 27533724
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylhexanamide
CID 60521825
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39442300
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 9268418
2-(3,4-dichlorophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763365
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-naphthalen-1-yloxypropanamide
CID 47023769
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 9140605
2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763735

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide (CID 40709624) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
The InChIKey is GFLQSNUOSZUVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-20(16(2)28(24-15)17-9-5-4-6-10-17)13-26(3)21(29)14-27-23(31)19-12-8-7-11-18(19)22(30)25-27/h4-12H,13-14H2,1-3H3,(H,25,30).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide has a molecular weight of 417.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide is sourced from PubChem (CID 40709624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).