ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate

C19H26N4O2 — CID 25285258

IUPACethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cn[nH]c2-c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H26N4O2/c1-4-25-19(24)23-9-7-22(8-10-23)13-17-12-20-21-18(17)16-6-5-14(2)15(3)11-16/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,20,21)
InChIKeyPNODSPGPACEOQV-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.97
Rot. Bonds4

About ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 25285258) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID25285258
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Nameethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cn[nH]c2-c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H26N4O2/c1-4-25-19(24)23-9-7-22(8-10-23)13-17-12-20-21-18(17)16-6-5-14(2)15(3)11-16/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,20,21)
InChIKeyPNODSPGPACEOQV-UHFFFAOYSA-N
XLogP2.97
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 74229930
[4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 24793141
1-(5-chloro-2-pyridinyl)-4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 26394276
1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-4-(2-methoxyphenoxy)piperidine
CID 26391879
2-methoxy-1-[4-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 75496879
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
ethyl 4-[[(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 26354667
ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41315370
ethyl 4-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932049
ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41244131
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 107260719

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate (CID 25285258) is ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cn[nH]c2-c2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is PNODSPGPACEOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-25-19(24)23-9-7-22(8-10-23)13-17-12-20-21-18(17)16-6-5-14(2)15(3)11-16/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 25285258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).