[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C29H25N5O3 — CID 24590070

IUPAC[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCn1ccnc1C(NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N5O3/c1-33-18-17-30-28(33)27(22-13-7-3-8-14-22)31-26(35)20-37-29(36)25-19-24(21-11-5-2-6-12-21)32-34(25)23-15-9-4-10-16-23/h2-19,27H,20H2,1H3,(H,31,35)
InChIKeyBIICLBILRKSSBA-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.34
Rot. Bonds8

About [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 24590070) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID24590070
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCn1ccnc1C(NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N5O3/c1-33-18-17-30-28(33)27(22-13-7-3-8-14-22)31-26(35)20-37-29(36)25-19-24(21-11-5-2-6-12-21)32-34(25)23-15-9-4-10-16-23/h2-19,27H,20H2,1H3,(H,31,35)
InChIKeyBIICLBILRKSSBA-UHFFFAOYSA-N
XLogP4.34
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 41470771
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 24590066
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate
CID 24595021
[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284631
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
2-(2-fluorophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25367645
2-(3-fluorophenoxy)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 17395739
2-(2-chloro-5-methylphenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25325555
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 43038015
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-naphthalen-1-yloxyacetamide
CID 17446536

Frequently Asked Questions

What is the IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 24590070) is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is Cn1ccnc1C(NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is BIICLBILRKSSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-33-18-17-30-28(33)27(22-13-7-3-8-14-22)31-26(35)20-37-29(36)25-19-24(21-11-5-2-6-12-21)32-34(25)23-15-9-4-10-16-23/h2-19,27H,20H2,1H3,(H,31,35).
What are the key properties of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 4.34, 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] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 24590070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).