[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

C26H26ClN5O3 — CID 17403353

IUPAC[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC(c1ccccc1)c1nccn1C
InChIInChI=1S/C26H26ClN5O3/c1-17-23(18(2)32(30-17)15-20-11-7-8-12-21(20)27)26(34)35-16-22(33)29-24(19-9-5-4-6-10-19)25-28-13-14-31(25)3/h4-14,24H,15-16H2,1-3H3,(H,29,33)
InChIKeyZCGXBLSXZCXBIC-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.00
Rot. Bonds8

About [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 17403353) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID17403353
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC(c1ccccc1)c1nccn1C
InChIInChI=1S/C26H26ClN5O3/c1-17-23(18(2)32(30-17)15-20-11-7-8-12-21(20)27)26(34)35-16-22(33)29-24(19-9-5-4-6-10-19)25-28-13-14-31(25)3/h4-14,24H,15-16H2,1-3H3,(H,29,33)
InChIKeyZCGXBLSXZCXBIC-UHFFFAOYSA-N
XLogP4.00
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637307
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 8843059
[2-(2-ethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 30388263
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2478527
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2640008
[2-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 41470771
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988159
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988139
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988148
2-(2-chloro-5-methylphenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25325555
[2-(4-nitroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 5219503
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 24590070

Frequently Asked Questions

What is the IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (CID 17403353) is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC(c1ccccc1)c1nccn1C.
What is the InChIKey of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is ZCGXBLSXZCXBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-17-23(18(2)32(30-17)15-20-11-7-8-12-21(20)27)26(34)35-16-22(33)29-24(19-9-5-4-6-10-19)25-28-13-14-31(25)3/h4-14,24H,15-16H2,1-3H3,(H,29,33).
What are the key properties of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 491.98 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 17403353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).