N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C24H28FN7O3 — CID 55673552

IUPACN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C24H28FN7O3/c1-24(2,3)17-13-18(32(28-17)16-10-8-15(25)9-11-16)27-19(33)7-6-12-31-14-26-21-20(31)22(34)30(5)23(35)29(21)4/h8-11,13-14H,6-7,12H2,1-5H3,(H,27,33)
InChIKeyBJGMBJFQPXGXAE-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.47
Rot. Bonds6

About N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 55673552) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID55673552
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C24H28FN7O3/c1-24(2,3)17-13-18(32(28-17)16-10-8-15(25)9-11-16)27-19(33)7-6-12-31-14-26-21-20(31)22(34)30(5)23(35)29(21)4/h8-11,13-14H,6-7,12H2,1-5H3,(H,27,33)
InChIKeyBJGMBJFQPXGXAE-UHFFFAOYSA-N
XLogP2.47
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide
CID 55479909
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-5-methoxypentanamide
CID 86871838
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 46427744
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-cyclopentylpropanamide
CID 42731482
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(3-fluorophenyl)methoxy]phenyl]butanamide
CID 52702153
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55611516

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 55673552) is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is BJGMBJFQPXGXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-24(2,3)17-13-18(32(28-17)16-10-8-15(25)9-11-16)27-19(33)7-6-12-31-14-26-21-20(31)22(34)30(5)23(35)29(21)4/h8-11,13-14H,6-7,12H2,1-5H3,(H,27,33).
What are the key properties of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 481.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 55673552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).