3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine

C31H32N4S — CID 167059580

IUPAC3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCCSc1ccc(-c2cnn3cc(-c4ccc(CCCN5CCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C31H32N4S/c1-2-36-30-16-15-27(26-9-3-4-10-28(26)30)29-21-33-35-22-25(20-32-31(29)35)24-13-11-23(12-14-24)8-7-19-34-17-5-6-18-34/h3-4,9-16,20-22H,2,5-8,17-19H2,1H3
InChIKeyRAQGFPXFNXOIIW-UHFFFAOYSA-N
MW492.69 g/mol
LogP7.36
Rot. Bonds8

About 3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine

3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 167059580) has the molecular formula C31H32N4S and a molecular weight of 492.69 g/mol. Its IUPAC name is 3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID167059580
Molecular FormulaC31H32N4S
Molecular Weight492.69 g/mol
Exact Mass492.23
IUPAC Name3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCCSc1ccc(-c2cnn3cc(-c4ccc(CCCN5CCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C31H32N4S/c1-2-36-30-16-15-27(26-9-3-4-10-28(26)30)29-21-33-35-22-25(20-32-31(29)35)24-13-11-23(12-14-24)8-7-19-34-17-5-6-18-34/h3-4,9-16,20-22H,2,5-8,17-19H2,1H3
InChIKeyRAQGFPXFNXOIIW-UHFFFAOYSA-N
XLogP7.36
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-[6-[4-(3-piperidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol
CID 170419534
3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 158044709
S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
CID 167065155
4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 44577770
3-[4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]propan-1-ol
CID 58691597
2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine
CID 167685880
S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
CID 163291474
ethene;2-methyl-5-[6-[5-(3-piperazin-1-ylpropyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 163296493
3-phenyl-6-[1-(3-piperidin-1-ylpropyl)-2H-pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine
CID 70120771
4-[6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 118894215
6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1,1,1-trifluoro-3-methylbutan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 157036593
4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
CID 130214323

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 167059580) is 3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine is CCSc1ccc(-c2cnn3cc(-c4ccc(CCCN5CCCC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of 3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is RAQGFPXFNXOIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4S/c1-2-36-30-16-15-27(26-9-3-4-10-28(26)30)29-21-33-35-22-25(20-32-31(29)35)24-13-11-23(12-14-24)8-7-19-34-17-5-6-18-34/h3-4,9-16,20-22H,2,5-8,17-19H2,1H3.
What are the key properties of 3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine?
3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 492.69 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 167059580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).