(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C26H33N5O3S — CID 17026577

IUPAC(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCCCn1nc(C)c2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc(C3CC3)nc21
InChIInChI=1S/C26H33N5O3S/c1-4-5-12-31-25-24(19(3)28-31)22(17-23(27-25)20-8-9-20)26(32)29-13-15-30(16-14-29)35(33,34)21-10-6-18(2)7-11-21/h6-7,10-11,17,20H,4-5,8-9,12-16H2,1-3H3
InChIKeySIKWGEGSAUJZRD-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.87
Rot. Bonds7

About (1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 17026577) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is (1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID17026577
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCCCn1nc(C)c2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc(C3CC3)nc21
InChIInChI=1S/C26H33N5O3S/c1-4-5-12-31-25-24(19(3)28-31)22(17-23(27-25)20-8-9-20)26(32)29-13-15-30(16-14-29)35(33,34)21-10-6-18(2)7-11-21/h6-7,10-11,17,20H,4-5,8-9,12-16H2,1-3H3
InChIKeySIKWGEGSAUJZRD-UHFFFAOYSA-N
XLogP3.87
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 55516246
(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16609817
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 19590119
1-[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 34840370
5-[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 16623146
[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 60510310
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 36997767
[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 35337435
[1-ethyl-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]-morpholin-4-ylmethanone
CID 44821512
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
1-(azepan-1-yl)-2-[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 35612520

Frequently Asked Questions

What is the IUPAC name of (1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 17026577) is (1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is CCCCn1nc(C)c2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc(C3CC3)nc21.
What is the InChIKey of (1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is SIKWGEGSAUJZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-4-5-12-31-25-24(19(3)28-31)22(17-23(27-25)20-8-9-20)26(32)29-13-15-30(16-14-29)35(33,34)21-10-6-18(2)7-11-21/h6-7,10-11,17,20H,4-5,8-9,12-16H2,1-3H3.
What are the key properties of (1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 495.65 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 17026577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).