5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide

C21H17Cl2N3O3 — CID 55604519

IUPAC5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cnn(-c2ccc(Cl)cc2Cl)c1C1CC1
InChIInChI=1S/C21H17Cl2N3O3/c22-13-3-5-17(16(23)9-13)26-20(12-1-2-12)15(11-24-26)21(27)25-14-4-6-18-19(10-14)29-8-7-28-18/h3-6,9-12H,1-2,7-8H2,(H,25,27)
InChIKeyIYSKBVSCRCDDDK-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.08
Rot. Bonds4

About 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide

5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide (PubChem CID 55604519) has the molecular formula C21H17Cl2N3O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
PubChem CID55604519
Molecular FormulaC21H17Cl2N3O3
Molecular Weight430.29 g/mol
Exact Mass429.06
IUPAC Name5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cnn(-c2ccc(Cl)cc2Cl)c1C1CC1
InChIInChI=1S/C21H17Cl2N3O3/c22-13-3-5-17(16(23)9-13)26-20(12-1-2-12)15(11-24-26)21(27)25-14-4-6-18-19(10-14)29-8-7-28-18/h3-6,9-12H,1-2,7-8H2,(H,25,27)
InChIKeyIYSKBVSCRCDDDK-UHFFFAOYSA-N
XLogP5.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carboxamide
CID 55877479
N-(1-benzylpyrazol-4-yl)-5-cyclopropyl-1-(2,4-dichlorophenyl)pyrazole-4-carboxamide
CID 55982898
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-5-cyclopropyl-1-(2,4-dichlorophenyl)pyrazole-4-carboxamide
CID 34337638
5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1-methoxypropan-2-yl)pyrazole-4-carboxamide
CID 55604750
propan-2-yl (2S)-3-[[5-cyclopropyl-1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-methylpropanoate
CID 95782154
5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 55922376
5-cyclopropyl-1-(2,4-dichlorophenyl)-N'-[2-(4-fluorophenyl)acetyl]pyrazole-4-carbohydrazide
CID 55616369
ethyl N-[2-[[5-cyclopropyl-1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 56558481
5-cyclopropyl-1-(2,4-dichlorophenyl)-N'-[2-(4-methoxyanilino)acetyl]pyrazole-4-carbohydrazide
CID 55629182
[4-[5-cyclopropyl-1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55605876
1-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-4-carboxamide
CID 75514431
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112819306

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide (CID 55604519) is 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1cnn(-c2ccc(Cl)cc2Cl)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
The InChIKey is IYSKBVSCRCDDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3/c22-13-3-5-17(16(23)9-13)26-20(12-1-2-12)15(11-24-26)21(27)25-14-4-6-18-19(10-14)29-8-7-28-18/h3-6,9-12H,1-2,7-8H2,(H,25,27).
What are the key properties of 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide has a molecular weight of 430.29 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 55604519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).