N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine

C28H35FN4 — CID 136507389

IUPACN-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine
SMILESC=C(NC(CC)(CC)c1ccc(C)cc1)c1cnn2c1NC(c1ccccc1F)CC2(C)C
InChIInChI=1S/C28H35FN4/c1-7-28(8-2,21-15-13-19(3)14-16-21)32-20(4)23-18-30-33-26(23)31-25(17-27(33,5)6)22-11-9-10-12-24(22)29/h9-16,18,25,31-32H,4,7-8,17H2,1-3,5-6H3
InChIKeyQGXZBNGCWOLRGJ-UHFFFAOYSA-N
MW446.61 g/mol
LogP6.90
Rot. Bonds7

About N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine

N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine (PubChem CID 136507389) has the molecular formula C28H35FN4 and a molecular weight of 446.61 g/mol. Its IUPAC name is N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine.

Molecular Properties

Compound NameN-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine
PubChem CID136507389
Molecular FormulaC28H35FN4
Molecular Weight446.61 g/mol
Exact Mass446.28
IUPAC NameN-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine
SMILESC=C(NC(CC)(CC)c1ccc(C)cc1)c1cnn2c1NC(c1ccccc1F)CC2(C)C
InChIInChI=1S/C28H35FN4/c1-7-28(8-2,21-15-13-19(3)14-16-21)32-20(4)23-18-30-33-26(23)31-25(17-27(33,5)6)22-11-9-10-12-24(22)29/h9-16,18,25,31-32H,4,7-8,17H2,1-3,5-6H3
InChIKeyQGXZBNGCWOLRGJ-UHFFFAOYSA-N
XLogP6.90
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine with MolForge

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Related Compounds

N-(1-ethyl-1-(4-methylphenyl)propyl)-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide
CID 135464340
7,7-Dimethyl-N-{1-methyl-1-[4-(trifluoromethyl)phenyl]ethyl}-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030614
N-[3-(2-fluorophenyl)pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030746
N-{1-Ethyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059340
7,7-Dimethyl-5-phenyl-N-{1-propyl-1-[4-(trifluoromethyl)phenyl]-butyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059341
N-{1-Butyl-1-[4-(trifluoromethyl)phenyl]pentyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059342
N-{1-Isopropyl-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059343
N-{Dicyclohexyl[4-(trifluoromethyl)phenyl]methyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059345
7,7-dimethyl-5-phenyl-N-(3-phenylpentan-3-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059346
N-[3-(4-fluorophenyl)pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059348
N-[3-(3-fluorophenyl)pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059356
3-(4-fluorophenyl)-5-methyl-N-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 17588310

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine?
The IUPAC name of N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine (CID 136507389) is N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine.
What is the SMILES notation for N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine?
The canonical SMILES for N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine is C=C(NC(CC)(CC)c1ccc(C)cc1)c1cnn2c1NC(c1ccccc1F)CC2(C)C.
What is the InChIKey of N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine?
The InChIKey is QGXZBNGCWOLRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4/c1-7-28(8-2,21-15-13-19(3)14-16-21)32-20(4)23-18-30-33-26(23)31-25(17-27(33,5)6)22-11-9-10-12-24(22)29/h9-16,18,25,31-32H,4,7-8,17H2,1-3,5-6H3.
What are the key properties of N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine?
N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine has a molecular weight of 446.61 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]-3-(4-methylphenyl)pentan-3-amine is sourced from PubChem (CID 136507389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).