4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile

C20H25N5O3S — CID 53078958

IUPAC4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H25N5O3S/c1-14(2)25-16(4)19(15(3)22-25)29(27,28)24-11-9-23(10-12-24)20(26)18-7-5-17(13-21)6-8-18/h5-8,14H,9-12H2,1-4H3
InChIKeyRCTFTRLJEJRBLJ-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.10
Rot. Bonds4

About 4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile

4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile (PubChem CID 53078958) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
PubChem CID53078958
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H25N5O3S/c1-14(2)25-16(4)19(15(3)22-25)29(27,28)24-11-9-23(10-12-24)20(26)18-7-5-17(13-21)6-8-18/h5-8,14H,9-12H2,1-4H3
InChIKeyRCTFTRLJEJRBLJ-UHFFFAOYSA-N
XLogP2.10
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 53078983
[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone
CID 53000039
[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 53078979
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
N-[3-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]acetamide
CID 53078943
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
N-[3-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 53078954
1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 53079051
1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 71843459
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 53078959
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26558740

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile (CID 53078958) is 4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile is Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The InChIKey is RCTFTRLJEJRBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-14(2)25-16(4)19(15(3)22-25)29(27,28)24-11-9-23(10-12-24)20(26)18-7-5-17(13-21)6-8-18/h5-8,14H,9-12H2,1-4H3.
What are the key properties of 4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile?
4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile has a molecular weight of 415.52 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 53078958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).