4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C22H27N5O3S — CID 55759845

IUPAC4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C)(C)n1nc(C2CC2)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H27N5O3S/c1-22(2,3)27-20(14-19(24-27)17-6-7-17)21(28)25-10-12-26(13-11-25)31(29,30)18-8-4-16(15-23)5-9-18/h4-5,8-9,14,17H,6-7,10-13H2,1-3H3
InChIKeyZUHJZUHWNZNGMQ-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.53
Rot. Bonds4

About 4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 55759845) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID55759845
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C)(C)n1nc(C2CC2)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H27N5O3S/c1-22(2,3)27-20(14-19(24-27)17-6-7-17)21(28)25-10-12-26(13-11-25)31(29,30)18-8-4-16(15-23)5-9-18/h4-5,8-9,14,17H,6-7,10-13H2,1-3H3
InChIKeyZUHJZUHWNZNGMQ-UHFFFAOYSA-N
XLogP2.53
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 55759845) is 4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is CC(C)(C)n1nc(C2CC2)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is ZUHJZUHWNZNGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-22(2,3)27-20(14-19(24-27)17-6-7-17)21(28)25-10-12-26(13-11-25)31(29,30)18-8-4-16(15-23)5-9-18/h4-5,8-9,14,17H,6-7,10-13H2,1-3H3.
What are the key properties of 4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 441.56 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55759845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).