3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide

C29H26N4O — CID 11525142

IUPAC3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2ccnc3c(-c4ccc(-c5ccccc5)cc4)cnn23)c1
InChIInChI=1S/C29H26N4O/c1-20(2)17-28(34)32-25-10-6-9-24(18-25)27-15-16-30-29-26(19-31-33(27)29)23-13-11-22(12-14-23)21-7-4-3-5-8-21/h3-16,18-20H,17H2,1-2H3,(H,32,34)
InChIKeyWXLXSRDMDGROIA-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.71
Rot. Bonds6

About 3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide

3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide (PubChem CID 11525142) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
PubChem CID11525142
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2ccnc3c(-c4ccc(-c5ccccc5)cc4)cnn23)c1
InChIInChI=1S/C29H26N4O/c1-20(2)17-28(34)32-25-10-6-9-24(18-25)27-15-16-30-29-26(19-31-33(27)29)23-13-11-22(12-14-23)21-7-4-3-5-8-21/h3-16,18-20H,17H2,1-2H3,(H,32,34)
InChIKeyWXLXSRDMDGROIA-UHFFFAOYSA-N
XLogP6.71
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
CID 11567532
3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 11281152
4-methyl-N-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide
CID 169372224
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide
CID 57281182
N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 69131136
3-(3-chlorophenyl)-7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine
CID 3850835
4-methyl-N-[3-(3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 69131298
[1-(3-acetylanilino)-1-oxopropan-2-yl] 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55665722
N-[3-[3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46880227
N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58970140
3-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345417
N-[3-(2-methoxyethoxy)phenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55959199

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide (CID 11525142) is 3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide is CC(C)CC(=O)Nc1cccc(-c2ccnc3c(-c4ccc(-c5ccccc5)cc4)cnn23)c1.
What is the InChIKey of 3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
The InChIKey is WXLXSRDMDGROIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O/c1-20(2)17-28(34)32-25-10-6-9-24(18-25)27-15-16-30-29-26(19-31-33(27)29)23-13-11-22(12-14-23)21-7-4-3-5-8-21/h3-16,18-20H,17H2,1-2H3,(H,32,34).
What are the key properties of 3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide has a molecular weight of 446.55 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide is sourced from PubChem (CID 11525142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).