1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one

C23H35N3O2 — CID 142613053

IUPAC1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one
SMILESCCCCCOC1CCC(CCCC(=O)c2cnn3c(C)cc(C)nc23)CC1
InChIInChI=1S/C23H35N3O2/c1-4-5-6-14-28-20-12-10-19(11-13-20)8-7-9-22(27)21-16-24-26-18(3)15-17(2)25-23(21)26/h15-16,19-20H,4-14H2,1-3H3
InChIKeyXTNIFROQRFXXPO-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.46
Rot. Bonds10

About 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one

1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one (PubChem CID 142613053) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one.

Molecular Properties

Compound Name1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one
PubChem CID142613053
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one
SMILESCCCCCOC1CCC(CCCC(=O)c2cnn3c(C)cc(C)nc23)CC1
InChIInChI=1S/C23H35N3O2/c1-4-5-6-14-28-20-12-10-19(11-13-20)8-7-9-22(27)21-16-24-26-18(3)15-17(2)25-23(21)26/h15-16,19-20H,4-14H2,1-3H3
InChIKeyXTNIFROQRFXXPO-UHFFFAOYSA-N
XLogP5.46
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
CID 91361255
7-methyl-5-piperidin-4-yl-N-[2,2,2-trifluoro-1-(4-propoxycyclohexyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166876292
Ethyl 4-((7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl)cyclohexanecarboxylate
CID 66896915
4-(6-Acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
CID 67496897
Tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 67501559
Butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
CID 67513690
Tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 68073286
Methyl 4-[7-(dimethylamino)-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 68074565
Tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
CID 68089462
methyl (2S)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate
CID 71058350
methyl (2R)-3-(3,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpropanoate
CID 71058352
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
CID 88579932

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one?
The IUPAC name of 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one (CID 142613053) is 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one.
What is the SMILES notation for 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one?
The canonical SMILES for 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one is CCCCCOC1CCC(CCCC(=O)c2cnn3c(C)cc(C)nc23)CC1.
What is the InChIKey of 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one?
The InChIKey is XTNIFROQRFXXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-4-5-6-14-28-20-12-10-19(11-13-20)8-7-9-22(27)21-16-24-26-18(3)15-17(2)25-23(21)26/h15-16,19-20H,4-14H2,1-3H3.
What are the key properties of 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one?
1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one has a molecular weight of 385.55 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(4-pentoxycyclohexyl)butan-1-one is sourced from PubChem (CID 142613053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).