3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide

C20H19ClN6O2 — CID 75978242

IUPAC3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1c(NC(=O)C(C#N)=Cc2cnn(CCCl)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19ClN6O2/c1-14-18(20(29)27(25(14)2)17-6-4-3-5-7-17)24-19(28)16(11-22)10-15-12-23-26(13-15)9-8-21/h3-7,10,12-13H,8-9H2,1-2H3,(H,24,28)
InChIKeyIOPZUOPACNTNCL-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.47
Rot. Bonds6

About 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide

3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 75978242) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID75978242
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1c(NC(=O)C(C#N)=Cc2cnn(CCCl)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19ClN6O2/c1-14-18(20(29)27(25(14)2)17-6-4-3-5-7-17)24-19(28)16(11-22)10-15-12-23-26(13-15)9-8-21/h3-7,10,12-13H,8-9H2,1-2H3,(H,24,28)
InChIKeyIOPZUOPACNTNCL-UHFFFAOYSA-N
XLogP2.47
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 72685316
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 9447246
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide
CID 17264361
N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 72685386
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 6046801
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 30832000
methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 75854999
2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3306986
N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 75855044
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide
CID 6127174
3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 4729286
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide
CID 134066552

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide (CID 75978242) is 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide is Cc1c(NC(=O)C(C#N)=Cc2cnn(CCCl)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is IOPZUOPACNTNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-14-18(20(29)27(25(14)2)17-6-4-3-5-7-17)24-19(28)16(11-22)10-15-12-23-26(13-15)9-8-21/h3-7,10,12-13H,8-9H2,1-2H3,(H,24,28).
What are the key properties of 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 410.87 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75978242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).