ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate

C20H25ClN4O4 — CID 71824236

IUPACethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cn[nH]c2-c2ccc(OCC)c(Cl)c2)CC1
InChIInChI=1S/C20H25ClN4O4/c1-3-28-17-6-5-13(11-16(17)21)18-15(12-22-24-18)19(26)23-14-7-9-25(10-8-14)20(27)29-4-2/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyBZZNKZHJBAIILY-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.48
Rot. Bonds6

About ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 71824236) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID71824236
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Nameethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cn[nH]c2-c2ccc(OCC)c(Cl)c2)CC1
InChIInChI=1S/C20H25ClN4O4/c1-3-28-17-6-5-13(11-16(17)21)18-15(12-22-24-18)19(26)23-14-7-9-25(10-8-14)20(27)29-4-2/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyBZZNKZHJBAIILY-UHFFFAOYSA-N
XLogP3.48
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate (CID 71824236) is ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cn[nH]c2-c2ccc(OCC)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is BZZNKZHJBAIILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4/c1-3-28-17-6-5-13(11-16(17)21)18-15(12-22-24-18)19(26)23-14-7-9-25(10-8-14)20(27)29-4-2/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 420.90 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71824236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).