4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

C21H31N5O4 — CID 71783859

IUPAC4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCN(CCn3nc(C)cc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H31N5O4/c1-15-12-16(2)26(23-15)11-8-24-6-9-25(10-7-24)21(27)22-17-13-18(28-3)20(30-5)19(14-17)29-4/h12-14H,6-11H2,1-5H3,(H,22,27)
InChIKeyOOHCTFWJMNASOR-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.38
Rot. Bonds7

About 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 71783859) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
PubChem CID71783859
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCN(CCn3nc(C)cc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H31N5O4/c1-15-12-16(2)26(23-15)11-8-24-6-9-25(10-7-24)21(27)22-17-13-18(28-3)20(30-5)19(14-17)29-4/h12-14H,6-11H2,1-5H3,(H,22,27)
InChIKeyOOHCTFWJMNASOR-UHFFFAOYSA-N
XLogP2.38
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-Benzodioxol-5-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]urea
CID 970527
N-(3,4-Dimethoxyphenyl)-2-methyl-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidine-4-carboxamide
CID 16024358
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16026472
3-[3,5-Dimethyl-4-(piperidine-1-sulfonyl)-1H-pyrazol-1-YL]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16027737
1-[3-(3,4-Dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 24790886
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 20964083
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1038213
1-(3,4,5-Trimethoxyphenyl)-3-[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]urea
CID 16028482
3-[2-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-YL)ethyl]-3-methyl-1-(3,4,5-trimethoxyphenyl)urea
CID 16028546
4-(2-(1H-pyrazol-1-yl)ethyl)-N-(benzo[d][1,3]dioxol-5-yl)piperazine-1-carboxamide
CID 71783839
1-(3,4-Dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
CID 971657
N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 2208013

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (CID 71783859) is 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is COc1cc(NC(=O)N2CCN(CCn3nc(C)cc3C)CC2)cc(OC)c1OC.
What is the InChIKey of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is OOHCTFWJMNASOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-15-12-16(2)26(23-15)11-8-24-6-9-25(10-7-24)21(27)22-17-13-18(28-3)20(30-5)19(14-17)29-4/h12-14H,6-11H2,1-5H3,(H,22,27).
What are the key properties of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 71783859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).