[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C22H20Cl2N4O3 — CID 6305059

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OC(C)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H20Cl2N4O3/c1-13-18(14(2)28(27-13)17-7-5-4-6-8-17)9-10-20(29)31-15(3)22(30)26-21-19(24)11-16(23)12-25-21/h4-12,15H,1-3H3,(H,25,26,30)/b10-9+
InChIKeyILYCUVQLQXFEAV-MDZDMXLPSA-N
MW459.33 g/mol
LogP4.77
Rot. Bonds6

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 6305059) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID6305059
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OC(C)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H20Cl2N4O3/c1-13-18(14(2)28(27-13)17-7-5-4-6-8-17)9-10-20(29)31-15(3)22(30)26-21-19(24)11-16(23)12-25-21/h4-12,15H,1-3H3,(H,25,26,30)/b10-9+
InChIKeyILYCUVQLQXFEAV-MDZDMXLPSA-N
XLogP4.77
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.77
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

1,3-Diphenyl-4-pyrazolecarboxylic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester
CID 3352398
[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16265338
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 2373891
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2426934
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2532195
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate
CID 59354085
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylate
CID 59354509
(6R)-6-[(1S)-1-[[5-chloro-4-[1-[(2-fluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]ethyl]morpholin-3-one
CID 176348532
(6S)-6-[1-[[5-chloro-4-[1-[(2-fluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]ethyl]morpholin-3-one
CID 177004028
6-[[[5-Chloro-4-[1-[(2-fluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]methyl]morpholin-3-one
CID 177004065
(6R)-6-[1-[[5-chloro-4-[1-[(2-fluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]ethyl]morpholin-3-one
CID 177004183
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2395005

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 6305059) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OC(C)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is ILYCUVQLQXFEAV-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c1-13-18(14(2)28(27-13)17-7-5-4-6-8-17)9-10-20(29)31-15(3)22(30)26-21-19(24)11-16(23)12-25-21/h4-12,15H,1-3H3,(H,25,26,30)/b10-9+.
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 459.33 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 6305059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).