[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone

C21H27N5O3S — CID 53000039

IUPAC[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1
InChIInChI=1S/C21H27N5O3S/c1-14(2)26-16(4)20(15(3)23-26)30(28,29)25-11-9-24(10-12-25)21(27)18-6-5-17-7-8-22-19(17)13-18/h5-8,13-14,22H,9-12H2,1-4H3
InChIKeyDIIOOLWHFJNTOL-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.71
Rot. Bonds4

About [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone

[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone (PubChem CID 53000039) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone.

Molecular Properties

Compound Name[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone
PubChem CID53000039
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1
InChIInChI=1S/C21H27N5O3S/c1-14(2)26-16(4)20(15(3)23-26)30(28,29)25-11-9-24(10-12-25)21(27)18-6-5-17-7-8-22-19(17)13-18/h5-8,13-14,22H,9-12H2,1-4H3
InChIKeyDIIOOLWHFJNTOL-UHFFFAOYSA-N
XLogP2.71
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 53078958
[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 53078979
N-[3-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 53078954
N-[3-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]acetamide
CID 53078943
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
3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 53078959
8-(1H-indole-6-carbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494072
(4-amino-3,5-dimethylpyrazol-1-yl)-(1H-indol-6-yl)methanone
CID 112525218
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 53078761
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 53078752

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
The IUPAC name of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone (CID 53000039) is [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone.
What is the SMILES notation for [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
The canonical SMILES for [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone is Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1.
What is the InChIKey of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
The InChIKey is DIIOOLWHFJNTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14(2)26-16(4)20(15(3)23-26)30(28,29)25-11-9-24(10-12-25)21(27)18-6-5-17-7-8-22-19(17)13-18/h5-8,13-14,22H,9-12H2,1-4H3.
What are the key properties of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone has a molecular weight of 429.55 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone is sourced from PubChem (CID 53000039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).