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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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).