ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate

C21H29N3O4S — CID 42284589

IUPACethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)CC1
InChIInChI=1S/C21H29N3O4S/c1-5-28-20(25)16-11-13-23(14-12-16)29(26,27)18-15-24(17-9-7-6-8-10-17)22-19(18)21(2,3)4/h6-10,15-16H,5,11-14H2,1-4H3
InChIKeyNNGFILPOQCGWEZ-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.13
Rot. Bonds5

About ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate

ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 42284589) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
PubChem CID42284589
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)CC1
InChIInChI=1S/C21H29N3O4S/c1-5-28-20(25)16-11-13-23(14-12-16)29(26,27)18-15-24(17-9-7-6-8-10-17)22-19(18)21(2,3)4/h6-10,15-16H,5,11-14H2,1-4H3
InChIKeyNNGFILPOQCGWEZ-UHFFFAOYSA-N
XLogP3.13
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonyl-4-methylpiperidine
CID 42284583
1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine
CID 42284578
methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 42349018
ethyl 1-(1-benzyl-3-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 42348035
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367
1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonyl-4-(2-fluorophenyl)piperazine
CID 42284613
ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700924
ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate
CID 23822129
ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 35291596
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate (CID 42284589) is ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)CC1.
What is the InChIKey of ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is NNGFILPOQCGWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-5-28-20(25)16-11-13-23(14-12-16)29(26,27)18-15-24(17-9-7-6-8-10-17)22-19(18)21(2,3)4/h6-10,15-16H,5,11-14H2,1-4H3.
What are the key properties of ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42284589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).