[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C20H18Cl2N4O5 — CID 4857779

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIInChI=1S/C20H18Cl2N4O5/c1-12-17(18(22)26(25-12)10-13-5-2-3-7-15(13)21)19(28)31-11-16(27)24-20(29)23-9-14-6-4-8-30-14/h2-8H,9-11H2,1H3,(H2,23,24,27,29)
InChIKeyJHFIBMLAFWAFCF-UHFFFAOYSA-N
MW465.29 g/mol
LogP3.32
Rot. Bonds7

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 4857779) has the molecular formula C20H18Cl2N4O5 and a molecular weight of 465.29 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID4857779
Molecular FormulaC20H18Cl2N4O5
Molecular Weight465.29 g/mol
Exact Mass464.07
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIInChI=1S/C20H18Cl2N4O5/c1-12-17(18(22)26(25-12)10-13-5-2-3-7-15(13)21)19(28)31-11-16(27)24-20(29)23-9-14-6-4-8-30-14/h2-8H,9-11H2,1H3,(H2,23,24,27,29)
InChIKeyJHFIBMLAFWAFCF-UHFFFAOYSA-N
XLogP3.32
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2640008
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488908
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2500997
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853228
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511046
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4802418
[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 36594051
[2-(3-methylanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853237
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557374
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853229
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575765

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 4857779) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is JHFIBMLAFWAFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O5/c1-12-17(18(22)26(25-12)10-13-5-2-3-7-15(13)21)19(28)31-11-16(27)24-20(29)23-9-14-6-4-8-30-14/h2-8H,9-11H2,1H3,(H2,23,24,27,29).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 465.29 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 4857779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).