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

C29H30Cl2FN5O — CID 135843686

IUPAC[5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1=C(C2CCCCC2)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H30Cl2FN5O/c30-23-11-6-20(18-24(23)31)28-26(27(19-4-2-1-3-5-19)34-25-12-13-33-37(25)28)29(38)36-16-14-35(15-17-36)22-9-7-21(32)8-10-22/h6-13,18-19,28,34H,1-5,14-17H2
InChIKeyXBFKOLSFYZAQSL-UHFFFAOYSA-N
MW554.50 g/mol
LogP6.53
Rot. Bonds4

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

[5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 135843686) has the molecular formula C29H30Cl2FN5O and a molecular weight of 554.50 g/mol. Its IUPAC name is [5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID135843686
Molecular FormulaC29H30Cl2FN5O
Molecular Weight554.50 g/mol
Exact Mass553.18
IUPAC Name[5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1=C(C2CCCCC2)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H30Cl2FN5O/c30-23-11-6-20(18-24(23)31)28-26(27(19-4-2-1-3-5-19)34-25-12-13-33-37(25)28)29(38)36-16-14-35(15-17-36)22-9-7-21(32)8-10-22/h6-13,18-19,28,34H,1-5,14-17H2
InChIKeyXBFKOLSFYZAQSL-UHFFFAOYSA-N
XLogP6.53
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(7R)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135960824
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 135843863
[7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135528474
[(7R)-7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450119
[7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 135843704
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135844027
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(3-methylpiperidin-1-yl)methanone
CID 135843850
7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol
CID 142067381
[7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone
CID 142067360
1-(cyclopropanecarbonyl)-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one
CID 20636040
[4-(4-fluorophenyl)piperazin-1-yl]-[7-(furan-2-yl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135844004
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210

Frequently Asked Questions

What is the IUPAC name of [5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 135843686) is [5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(C1=C(C2CCCCC2)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is XBFKOLSFYZAQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2FN5O/c30-23-11-6-20(18-24(23)31)28-26(27(19-4-2-1-3-5-19)34-25-12-13-33-37(25)28)29(38)36-16-14-35(15-17-36)22-9-7-21(32)8-10-22/h6-13,18-19,28,34H,1-5,14-17H2.
What are the key properties of [5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 554.50 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 135843686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).