2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine

C21H31N3 — CID 134806834

IUPAC2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(c1-c1ccccc1C(C)C)N(CCC(C)C)CCC2
InChIInChI=1S/C21H31N3/c1-15(2)11-14-23-12-8-13-24-21(23)20(17(5)22-24)19-10-7-6-9-18(19)16(3)4/h6-7,9-10,15-16H,8,11-14H2,1-5H3
InChIKeyZJKMHTNCCBFVFI-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.24
Rot. Bonds5

About 2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine

2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine (PubChem CID 134806834) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
PubChem CID134806834
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(c1-c1ccccc1C(C)C)N(CCC(C)C)CCC2
InChIInChI=1S/C21H31N3/c1-15(2)11-14-23-12-8-13-24-21(23)20(17(5)22-24)19-10-7-6-9-18(19)16(3)4/h6-7,9-10,15-16H,8,11-14H2,1-5H3
InChIKeyZJKMHTNCCBFVFI-UHFFFAOYSA-N
XLogP5.24
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Dimethyl-4-phenyl-1H-pyrazol-5-amine
CID 1502824
1-(cyclohexylmethyl)-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 869112
(2,5-Dimethyl-3-phenyl-3H-pyrazolo[1,5-a]pyrimidin-7-yl)-dipropyl-amine
CID 12982784
Butyl-(2,5-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-ethyl-amine
CID 44305179
4-(1,3-Dihydroisoindol-2-yl)-1-methyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidine
CID 137641277
1-Cyclohexyl-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 599772
2-[1-(6-Benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole
CID 59191596
7-[(2,5-Dimethylphenyl)methyl]-1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-one
CID 16027130
1-benzyl-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 684795
7-Benzyl-1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-one
CID 16027152
N-cyclopropyl-5-methyl-N-[(4-propan-2-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 25630311
4-[(4-fluorophenyl)methyl]-2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 134806173

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine (CID 134806834) is 2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine is Cc1nn2c(c1-c1ccccc1C(C)C)N(CCC(C)C)CCC2.
What is the InChIKey of 2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The InChIKey is ZJKMHTNCCBFVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3/c1-15(2)11-14-23-12-8-13-24-21(23)20(17(5)22-24)19-10-7-6-9-18(19)16(3)4/h6-7,9-10,15-16H,8,11-14H2,1-5H3.
What are the key properties of 2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 325.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylbutyl)-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 134806834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).