[3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C24H21Cl3FN5O — CID 135843681

IUPAC[3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2ncc(Cl)c2N1
InChIInChI=1S/C24H21Cl3FN5O/c1-14-21(24(34)32-10-8-31(9-11-32)17-5-3-16(28)4-6-17)22(15-2-7-18(25)19(26)12-15)33-23(30-14)20(27)13-29-33/h2-7,12-13,22,30H,8-11H2,1H3
InChIKeyYVGQOJJCTOVEEO-UHFFFAOYSA-N
MW520.82 g/mol
LogP5.62
Rot. Bonds3

About [3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 135843681) has the molecular formula C24H21Cl3FN5O and a molecular weight of 520.82 g/mol. Its IUPAC name is [3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID135843681
Molecular FormulaC24H21Cl3FN5O
Molecular Weight520.82 g/mol
Exact Mass519.08
IUPAC Name[3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2ncc(Cl)c2N1
InChIInChI=1S/C24H21Cl3FN5O/c1-14-21(24(34)32-10-8-31(9-11-32)17-5-3-16(28)4-6-17)22(15-2-7-18(25)19(26)12-15)33-23(30-14)20(27)13-29-33/h2-7,12-13,22,30H,8-11H2,1H3
InChIKeyYVGQOJJCTOVEEO-UHFFFAOYSA-N
XLogP5.62
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.82
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 135843681) is [3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2ncc(Cl)c2N1.
What is the InChIKey of [3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is YVGQOJJCTOVEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3FN5O/c1-14-21(24(34)32-10-8-31(9-11-32)17-5-3-16(28)4-6-17)22(15-2-7-18(25)19(26)12-15)33-23(30-14)20(27)13-29-33/h2-7,12-13,22,30H,8-11H2,1H3.
What are the key properties of [3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 520.82 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 135843681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).