N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide

C25H25FN4O3 — CID 53030555

IUPACN-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCOc1ccc(-c2cc3n(C)c(C)c(CCC(=O)NCc4ccc(F)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C25H25FN4O3/c1-16-21(12-13-23(31)27-15-17-4-8-19(26)9-5-17)25(32)30-24(29(16)2)14-22(28-30)18-6-10-20(33-3)11-7-18/h4-11,14H,12-13,15H2,1-3H3,(H,27,31)
InChIKeyBBRHVNDVBIWEOV-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.41
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide

N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 53030555) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID53030555
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCOc1ccc(-c2cc3n(C)c(C)c(CCC(=O)NCc4ccc(F)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C25H25FN4O3/c1-16-21(12-13-23(31)27-15-17-4-8-19(26)9-5-17)25(32)30-24(29(16)2)14-22(28-30)18-6-10-20(33-3)11-7-18/h4-11,14H,12-13,15H2,1-3H3,(H,27,31)
InChIKeyBBRHVNDVBIWEOV-UHFFFAOYSA-N
XLogP3.41
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 53030555) is N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide is COc1ccc(-c2cc3n(C)c(C)c(CCC(=O)NCc4ccc(F)cc4)c(=O)n3n2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The InChIKey is BBRHVNDVBIWEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-16-21(12-13-23(31)27-15-17-4-8-19(26)9-5-17)25(32)30-24(29(16)2)14-22(28-30)18-6-10-20(33-3)11-7-18/h4-11,14H,12-13,15H2,1-3H3,(H,27,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 448.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 53030555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).