[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

C20H24ClN3O3 — CID 33494892

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cnn(Cc2ccccc2Cl)c1)NC1CCCCCC1
InChIInChI=1S/C20H24ClN3O3/c21-18-10-6-5-7-15(18)12-24-13-16(11-22-24)20(26)27-14-19(25)23-17-8-3-1-2-4-9-17/h5-7,10-11,13,17H,1-4,8-9,12,14H2,(H,23,25)
InChIKeyBBTKRDUZWMCPSG-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.58
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 33494892) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID33494892
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cnn(Cc2ccccc2Cl)c1)NC1CCCCCC1
InChIInChI=1S/C20H24ClN3O3/c21-18-10-6-5-7-15(18)12-24-13-16(11-22-24)20(26)27-14-19(25)23-17-8-3-1-2-4-9-17/h5-7,10-11,13,17H,1-4,8-9,12,14H2,(H,23,25)
InChIKeyBBTKRDUZWMCPSG-UHFFFAOYSA-N
XLogP3.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (CID 33494892) is [2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is O=C(COC(=O)c1cnn(Cc2ccccc2Cl)c1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is BBTKRDUZWMCPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c21-18-10-6-5-7-15(18)12-24-13-16(11-22-24)20(26)27-14-19(25)23-17-8-3-1-2-4-9-17/h5-7,10-11,13,17H,1-4,8-9,12,14H2,(H,23,25).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 389.88 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 33494892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).