[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C19H22ClN3O4 — CID 2395006

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC[C@H]1CCCO1
InChIInChI=1S/C19H22ClN3O4/c1-13-17(18(20)23(22-13)11-14-6-3-2-4-7-14)19(25)27-12-16(24)21-10-15-8-5-9-26-15/h2-4,6-7,15H,5,8-12H2,1H3,(H,21,24)/t15-/m1/s1
InChIKeyYXAMPDBQZUTDIW-OAHLLOKOSA-N
MW391.86 g/mol
LogP2.35
Rot. Bonds7

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 2395006) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID2395006
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC[C@H]1CCCO1
InChIInChI=1S/C19H22ClN3O4/c1-13-17(18(20)23(22-13)11-14-6-3-2-4-7-14)19(25)27-12-16(24)21-10-15-8-5-9-26-15/h2-4,6-7,15H,5,8-12H2,1H3,(H,21,24)/t15-/m1/s1
InChIKeyYXAMPDBQZUTDIW-OAHLLOKOSA-N
XLogP2.35
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

1-benzyl-5-chloro-3-methyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide
CID 26724725
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 6081137
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 16600692
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate
CID 2362130
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557482
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 19342670
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
CID 2607157
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 23821055

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 2395006) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC[C@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is YXAMPDBQZUTDIW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-13-17(18(20)23(22-13)11-14-6-3-2-4-7-14)19(25)27-12-16(24)21-10-15-8-5-9-26-15/h2-4,6-7,15H,5,8-12H2,1H3,(H,21,24)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2395006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).