methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate

C28H25N3O4 — CID 12985330

IUPACmethyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1c(-c2ccccc2)nn(-c2ccc(OC)cc2)c1C)NC(=O)c1ccccc1
InChIInChI=1S/C28H25N3O4/c1-19-24(18-25(28(33)35-3)29-27(32)21-12-8-5-9-13-21)26(20-10-6-4-7-11-20)30-31(19)22-14-16-23(34-2)17-15-22/h4-18H,1-3H3,(H,29,32)/b25-18+
InChIKeyROKRBAJVMSELHX-XIEYBQDHSA-N
MW467.53 g/mol
LogP4.80
Rot. Bonds7

About methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate

methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 12985330) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID12985330
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Namemethyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1c(-c2ccccc2)nn(-c2ccc(OC)cc2)c1C)NC(=O)c1ccccc1
InChIInChI=1S/C28H25N3O4/c1-19-24(18-25(28(33)35-3)29-27(32)21-12-8-5-9-13-21)26(20-10-6-4-7-11-20)30-31(19)22-14-16-23(34-2)17-15-22/h4-18H,1-3H3,(H,29,32)/b25-18+
InChIKeyROKRBAJVMSELHX-XIEYBQDHSA-N
XLogP4.80
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 6200239
N-[3-(dimethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 740454
(E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid
CID 10906605
methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 4066470
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771
methyl 2-benzamido-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2874468
methyl (E)-2-benzamido-3-(2-hydroxynaphthalen-1-yl)prop-2-enoate
CID 10315660
5-chloro-1-(4-methoxyphenyl)-3-phenylpyrazole-4-carboxylic acid
CID 82364034
1-(4-methoxyphenyl)-5-methyl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 3608503
(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
CID 45049758
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate (CID 12985330) is methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate is COC(=O)/C(=C\c1c(-c2ccccc2)nn(-c2ccc(OC)cc2)c1C)NC(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is ROKRBAJVMSELHX-XIEYBQDHSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-19-24(18-25(28(33)35-3)29-27(32)21-12-8-5-9-13-21)26(20-10-6-4-7-11-20)30-31(19)22-14-16-23(34-2)17-15-22/h4-18H,1-3H3,(H,29,32)/b25-18+.
What are the key properties of methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate?
methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 467.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 12985330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).