[1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C25H34N6O4S — CID 19473104

IUPAC[1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(COc4ccc(C(C)(C)C)cc4)n3)CC2)c(C)n1
InChIInChI=1S/C25H34N6O4S/c1-6-29-17-23(19(2)26-29)36(33,34)31-15-13-28(14-16-31)24(32)22-11-12-30(27-22)18-35-21-9-7-20(8-10-21)25(3,4)5/h7-12,17H,6,13-16,18H2,1-5H3
InChIKeyQZUJDHWLCFHBRQ-UHFFFAOYSA-N
MW514.65 g/mol
LogP2.89
Rot. Bonds7

About [1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

[1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19473104) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is [1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19473104
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name[1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(COc4ccc(C(C)(C)C)cc4)n3)CC2)c(C)n1
InChIInChI=1S/C25H34N6O4S/c1-6-29-17-23(19(2)26-29)36(33,34)31-15-13-28(14-16-31)24(32)22-11-12-30(27-22)18-35-21-9-7-20(8-10-21)25(3,4)5/h7-12,17H,6,13-16,18H2,1-5H3
InChIKeyQZUJDHWLCFHBRQ-UHFFFAOYSA-N
XLogP2.89
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19473098
[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472438
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472649
(4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514872
(4-chloro-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514739
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[1-(methoxymethyl)pyrazol-3-yl]methanone
CID 19472769
4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19400129
(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19478928
ethyl 4-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472796
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 35527935
[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 35326018
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279392

Frequently Asked Questions

What is the IUPAC name of [1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19473104) is [1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(COc4ccc(C(C)(C)C)cc4)n3)CC2)c(C)n1.
What is the InChIKey of [1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is QZUJDHWLCFHBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-6-29-17-23(19(2)26-29)36(33,34)31-15-13-28(14-16-31)24(32)22-11-12-30(27-22)18-35-21-9-7-20(8-10-21)25(3,4)5/h7-12,17H,6,13-16,18H2,1-5H3.
What are the key properties of [1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 514.65 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19473104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).