N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide

C21H29N5O3 — CID 110085782

IUPACN-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
SMILESCc1ccc(OCCNC(=O)C2CN(C(=O)c3cn[nH]c3C)CCN2C)cc1C
InChIInChI=1S/C21H29N5O3/c1-14-5-6-17(11-15(14)2)29-10-7-22-20(27)19-13-26(9-8-25(19)4)21(28)18-12-23-24-16(18)3/h5-6,11-12,19H,7-10,13H2,1-4H3,(H,22,27)(H,23,24)
InChIKeyCFOWKNDCFZDXCS-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.29
Rot. Bonds6

About N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide

N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide (PubChem CID 110085782) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
PubChem CID110085782
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
SMILESCc1ccc(OCCNC(=O)C2CN(C(=O)c3cn[nH]c3C)CCN2C)cc1C
InChIInChI=1S/C21H29N5O3/c1-14-5-6-17(11-15(14)2)29-10-7-22-20(27)19-13-26(9-8-25(19)4)21(28)18-12-23-24-16(18)3/h5-6,11-12,19H,7-10,13H2,1-4H3,(H,22,27)(H,23,24)
InChIKeyCFOWKNDCFZDXCS-UHFFFAOYSA-N
XLogP1.29
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide
CID 124978056
N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
CID 175658266
(2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
CID 124940610
N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-methyl-1,3-oxazole-4-carbonyl)piperazine-2-carboxamide
CID 110085731
(2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
CID 124968589
(2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide
CID 124966205
(2R)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
CID 124941002
(2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
CID 125021648
(2S)-N-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 125018642
(5-methyl-1H-pyrazol-4-yl)-[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110261377
(5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 95831554
[3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 110261375

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide (CID 110085782) is N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide is Cc1ccc(OCCNC(=O)C2CN(C(=O)c3cn[nH]c3C)CCN2C)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is CFOWKNDCFZDXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-14-5-6-17(11-15(14)2)29-10-7-22-20(27)19-13-26(9-8-25(19)4)21(28)18-12-23-24-16(18)3/h5-6,11-12,19H,7-10,13H2,1-4H3,(H,22,27)(H,23,24).
What are the key properties of N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 110085782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).