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

C26H28FN5O — CID 135843968

IUPAC[7-(3,5-dimethylphenyl)-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(c2cc(C)cc(C)c2)n2nccc2N1
InChIInChI=1S/C26H28FN5O/c1-17-14-18(2)16-20(15-17)25-24(19(3)29-23-8-9-28-32(23)25)26(33)31-12-10-30(11-13-31)22-6-4-21(27)5-7-22/h4-9,14-16,25,29H,10-13H2,1-3H3
InChIKeyPXJHDIZWNBCWNO-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.28
Rot. Bonds3

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

[7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 135843968) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is [7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID135843968
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name[7-(3,5-dimethylphenyl)-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(c2cc(C)cc(C)c2)n2nccc2N1
InChIInChI=1S/C26H28FN5O/c1-17-14-18(2)16-20(15-17)25-24(19(3)29-23-8-9-28-32(23)25)26(33)31-12-10-30(11-13-31)22-6-4-21(27)5-7-22/h4-9,14-16,25,29H,10-13H2,1-3H3
InChIKeyPXJHDIZWNBCWNO-UHFFFAOYSA-N
XLogP4.28
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide
CID 25118220
1-(4-fluorophenyl)-4-({3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}carbonyl)-1H-pyrazol-5-amine
CID 11531595
N-Cyclopropyl-3-(1-(2,4-difluorophenyl)-7-ethyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzamide
CID 25119991
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560409
18-[3-(Piperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
CID 135907028
7-(5-Bromo-2-fluorophenyl)-N6-(2,4-dimethylphenyl)-5-methyl-N3-(4-methylphenyl)-4H,7H-pyrazolo[1,5-A]pyrimidine-3,6-dicarboxamide
CID 135410433
[5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-{3-[3-(4-methyl-piperazin-1-yl)prop-1-ynyl]phenyl}methanone
CID 11647378
N-Cyclopropyl-3-(1-(2-fluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzamide
CID 46197240
N-Cyclopropyl-3-(1-(2,5-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzamide
CID 25119294
2-Amino-N-[(1S)-1-(1,2-dihydro-8-methyl-1-oxo-2-phenyl-3-isoquinolinyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842032
2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842150
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003503

Frequently Asked Questions

What is the IUPAC name of [7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 135843968) is [7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-(3,5-dimethylphenyl)-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(c2cc(C)cc(C)c2)n2nccc2N1.
What is the InChIKey of [7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is PXJHDIZWNBCWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-17-14-18(2)16-20(15-17)25-24(19(3)29-23-8-9-28-32(23)25)26(33)31-12-10-30(11-13-31)22-6-4-21(27)5-7-22/h4-9,14-16,25,29H,10-13H2,1-3H3.
What are the key properties of [7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 445.54 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,5-dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 135843968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).