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

C19H17Cl2N3O4 — CID 2571609

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C19H17Cl2N3O4/c1-12-17(18(21)24(23-12)10-13-5-2-3-7-15(13)20)19(26)28-11-16(25)22-9-14-6-4-8-27-14/h2-8H,9-11H2,1H3,(H,22,25)
InChIKeyCRJXNKVKBPSBQF-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.61
Rot. Bonds7

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

[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 2571609) has the molecular formula C19H17Cl2N3O4 and a molecular weight of 422.27 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID2571609
Molecular FormulaC19H17Cl2N3O4
Molecular Weight422.27 g/mol
Exact Mass421.06
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C19H17Cl2N3O4/c1-12-17(18(21)24(23-12)10-13-5-2-3-7-15(13)20)19(26)28-11-16(25)22-9-14-6-4-8-27-14/h2-8H,9-11H2,1H3,(H,22,25)
InChIKeyCRJXNKVKBPSBQF-UHFFFAOYSA-N
XLogP3.61
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2080105
1-benzyl-5-chloro-N-(furan-2-ylmethyl)-3-methylpyrazole-4-carboxamide
CID 2563157
5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4-methylbenzyl)-2-furamide
CID 3240518
1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dimethylpyrazole-4-carboxamide
CID 2082104
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2161565
isopropyl 4-({5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoyl}amino)benzoate
CID 2164602
(5-Methoxycarbonylfuran-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2571603
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2999512
N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 164609942
N-[2-(benzylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 164613900
Methyl 5-chloro-2-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
CID 164617788
N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 164622340

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 2571609) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is CRJXNKVKBPSBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4/c1-12-17(18(21)24(23-12)10-13-5-2-3-7-15(13)20)19(26)28-11-16(25)22-9-14-6-4-8-27-14/h2-8H,9-11H2,1H3,(H,22,25).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 422.27 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2571609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).