ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate

C24H29N5O3 — CID 3904099

IUPACethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2cc(C)ccc2C)CC1
InChIInChI=1S/C24H29N5O3/c1-5-32-24(31)28-13-11-27(12-14-28)23(30)22-16-19(20-7-6-10-26(20)4)25-29(22)21-15-17(2)8-9-18(21)3/h6-10,15-16H,5,11-14H2,1-4H3
InChIKeyJXCUUVSGJYXSLP-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.41
Rot. Bonds4

About ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 3904099) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID3904099
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Nameethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2cc(C)ccc2C)CC1
InChIInChI=1S/C24H29N5O3/c1-5-32-24(31)28-13-11-27(12-14-28)23(30)22-16-19(20-7-6-10-26(20)4)25-29(22)21-15-17(2)8-9-18(21)3/h6-10,15-16H,5,11-14H2,1-4H3
InChIKeyJXCUUVSGJYXSLP-UHFFFAOYSA-N
XLogP3.41
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-dimethylphenyl)-N-ethoxy-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4202277
N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4045506
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4265060
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-phenylpyrazol-5-yl]methanone
CID 3510138
[1-(2,5-dimethylphenyl)-3-(furan-2-yl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42762330
(4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 7360582
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3965853
[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 4320538
1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
CID 4297341
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4040935
ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 3473710
ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4211576

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate (CID 3904099) is ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2cc(C)ccc2C)CC1.
What is the InChIKey of ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is JXCUUVSGJYXSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-5-32-24(31)28-13-11-27(12-14-28)23(30)22-16-19(20-7-6-10-26(20)4)25-29(22)21-15-17(2)8-9-18(21)3/h6-10,15-16H,5,11-14H2,1-4H3.
What are the key properties of ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3904099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).