N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide

C23H24N4O4 — CID 139554482

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)Nc1cc(CCc2cc(OC)cc(OC)c2)[nH]n1
InChIInChI=1S/C23H24N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h4-8,11-14H,1,9-10H2,2-3H3,(H,24,28)(H2,25,26,27,29)
InChIKeyVJRPDSCCZRPRJC-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.59
Rot. Bonds9

About N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide (PubChem CID 139554482) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide
PubChem CID139554482
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)Nc1cc(CCc2cc(OC)cc(OC)c2)[nH]n1
InChIInChI=1S/C23H24N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h4-8,11-14H,1,9-10H2,2-3H3,(H,24,28)(H2,25,26,27,29)
InChIKeyVJRPDSCCZRPRJC-UHFFFAOYSA-N
XLogP3.59
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide (CID 139554482) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccccc1C(=O)Nc1cc(CCc2cc(OC)cc(OC)c2)[nH]n1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The InChIKey is VJRPDSCCZRPRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h4-8,11-14H,1,9-10H2,2-3H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide has a molecular weight of 420.47 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 139554482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).