N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

C29H29N3O4 — CID 72687351

IUPACN-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1C=CC(=O)NCc1ccccc1-c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C29H29N3O4/c1-34-26-18-28(36-3)27(35-2)17-23(26)13-14-29(33)30-19-24-7-4-5-8-25(24)22-11-9-21(10-12-22)20-32-16-6-15-31-32/h4-18H,19-20H2,1-3H3,(H,30,33)
InChIKeyLNACXHJPCWSALQ-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.95
Rot. Bonds10

About N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 72687351) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID72687351
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1C=CC(=O)NCc1ccccc1-c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C29H29N3O4/c1-34-26-18-28(36-3)27(35-2)17-23(26)13-14-29(33)30-19-24-7-4-5-8-25(24)22-11-9-21(10-12-22)20-32-16-6-15-31-32/h4-18H,19-20H2,1-3H3,(H,30,33)
InChIKeyLNACXHJPCWSALQ-UHFFFAOYSA-N
XLogP4.95
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.95
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

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide
CID 56547770
(E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 16572112
2-methyl-3-(methylamino)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]propanamide
CID 119759392
(E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8969655
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 34582888
N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide
CID 56548066
1-methyl-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-2-azabicyclo[2.1.1]hexane-2-carboxamide
CID 136553019
(E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 35955552
N-[2-oxo-2-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methylamino]ethyl]cyclopentanecarboxamide
CID 86883256
(E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
CID 46424056
2-(5-chloro-2-methoxyphenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 17412421
2-(2-methoxyphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 39695127

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (CID 72687351) is N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(OC)cc1C=CC(=O)NCc1ccccc1-c1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is LNACXHJPCWSALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-34-26-18-28(36-3)27(35-2)17-23(26)13-14-29(33)30-19-24-7-4-5-8-25(24)22-11-9-21(10-12-22)20-32-16-6-15-31-32/h4-18H,19-20H2,1-3H3,(H,30,33).
What are the key properties of N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 483.57 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 72687351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).