3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide

C36H42N4O5 — CID 3462786

IUPAC3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide
SMILESCOc1cc(C=C(C(=O)N(C)C)c2ccc(Oc3c(CCC(=O)NCC(C)C)c(C)nn3-c3ccccc3)cc2)cc(OC)c1
InChIInChI=1S/C36H42N4O5/c1-24(2)23-37-34(41)18-17-32-25(3)38-40(28-11-9-8-10-12-28)36(32)45-29-15-13-27(14-16-29)33(35(42)39(4)5)21-26-19-30(43-6)22-31(20-26)44-7/h8-16,19-22,24H,17-18,23H2,1-7H3,(H,37,41)
InChIKeyUTWVRNZZFSDXME-UHFFFAOYSA-N
MW610.75 g/mol
LogP6.32
Rot. Bonds13

About 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide

3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide (PubChem CID 3462786) has the molecular formula C36H42N4O5 and a molecular weight of 610.75 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide
PubChem CID3462786
Molecular FormulaC36H42N4O5
Molecular Weight610.75 g/mol
Exact Mass610.32
IUPAC Name3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide
SMILESCOc1cc(C=C(C(=O)N(C)C)c2ccc(Oc3c(CCC(=O)NCC(C)C)c(C)nn3-c3ccccc3)cc2)cc(OC)c1
InChIInChI=1S/C36H42N4O5/c1-24(2)23-37-34(41)18-17-32-25(3)38-40(28-11-9-8-10-12-28)36(32)45-29-15-13-27(14-16-29)33(35(42)39(4)5)21-26-19-30(43-6)22-31(20-26)44-7/h8-16,19-22,24H,17-18,23H2,1-7H3,(H,37,41)
InChIKeyUTWVRNZZFSDXME-UHFFFAOYSA-N
XLogP6.32
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide
CID 4003806
N-ethyl-3-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)propanamide
CID 46043085
3-[3-ethyl-5-(3-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-N-(2-methylpropyl)propanamide
CID 42850441
N-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)-3-methyl-5-phenoxypyrazol-4-yl]propanamide
CID 46042528
3-[5-(3-methoxyphenoxy)-3-methyl-1-(3-methylphenyl)pyrazol-4-yl]-N-prop-2-enylpropanamide
CID 42850633
3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-N-propan-2-ylpropanamide
CID 46043139
3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide
CID 42850693
N-(2-methoxyethyl)-3-[5-(4-methoxyphenoxy)-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]propanamide
CID 46042503
N-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-3-methyl-5-phenoxypyrazol-4-yl]propanamide
CID 46042530
3-[1-(4-methoxyphenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-N-prop-2-enylpropanamide
CID 46042628
3-[1-(4-methoxyphenyl)-3-methyl-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46042535
N-(cyclopropylmethyl)-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]propanamide
CID 46043146

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide (CID 3462786) is 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide is COc1cc(C=C(C(=O)N(C)C)c2ccc(Oc3c(CCC(=O)NCC(C)C)c(C)nn3-c3ccccc3)cc2)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide?
The InChIKey is UTWVRNZZFSDXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O5/c1-24(2)23-37-34(41)18-17-32-25(3)38-40(28-11-9-8-10-12-28)36(32)45-29-15-13-27(14-16-29)33(35(42)39(4)5)21-26-19-30(43-6)22-31(20-26)44-7/h8-16,19-22,24H,17-18,23H2,1-7H3,(H,37,41).
What are the key properties of 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide?
3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide has a molecular weight of 610.75 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-(2-methylpropylamino)-3-oxopropyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 3462786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).