3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide

C22H21ClFN3O3 — CID 3759994

IUPAC3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(CCn2cc(NC(=O)C=Cc3c(F)cccc3Cl)cn2)cc1OC
InChIInChI=1S/C22H21ClFN3O3/c1-29-20-8-6-15(12-21(20)30-2)10-11-27-14-16(13-25-27)26-22(28)9-7-17-18(23)4-3-5-19(17)24/h3-9,12-14H,10-11H2,1-2H3,(H,26,28)
InChIKeyBDQLVGLXUOBNFY-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.59
Rot. Bonds8

About 3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide

3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 3759994) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide
PubChem CID3759994
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(CCn2cc(NC(=O)C=Cc3c(F)cccc3Cl)cn2)cc1OC
InChIInChI=1S/C22H21ClFN3O3/c1-29-20-8-6-15(12-21(20)30-2)10-11-27-14-16(13-25-27)26-22(28)9-7-17-18(23)4-3-5-19(17)24/h3-9,12-14H,10-11H2,1-2H3,(H,26,28)
InChIKeyBDQLVGLXUOBNFY-UHFFFAOYSA-N
XLogP4.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.59
H-Bond Donors ≤ 51
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 3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide (CID 3759994) is 3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide is COc1ccc(CCn2cc(NC(=O)C=Cc3c(F)cccc3Cl)cn2)cc1OC.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is BDQLVGLXUOBNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-29-20-8-6-15(12-21(20)30-2)10-11-27-14-16(13-25-27)26-22(28)9-7-17-18(23)4-3-5-19(17)24/h3-9,12-14H,10-11H2,1-2H3,(H,26,28).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide?
3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 429.88 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 3759994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).