5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

C20H16Cl2FN3O3 — CID 39821122

IUPAC5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C20H16Cl2FN3O3/c1-11-18(19(22)26(25-11)10-12-2-4-13(23)5-3-12)20(27)24-15-9-17-16(8-14(15)21)28-6-7-29-17/h2-5,8-9H,6-7,10H2,1H3,(H,24,27)
InChIKeyNQEIOLWPUZOSLX-UHFFFAOYSA-N
MW436.27 g/mol
LogP4.71
Rot. Bonds4

About 5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 39821122) has the molecular formula C20H16Cl2FN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is 5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID39821122
Molecular FormulaC20H16Cl2FN3O3
Molecular Weight436.27 g/mol
Exact Mass435.06
IUPAC Name5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C20H16Cl2FN3O3/c1-11-18(19(22)26(25-11)10-12-2-4-13(23)5-3-12)20(27)24-15-9-17-16(8-14(15)21)28-6-7-29-17/h2-5,8-9H,6-7,10H2,1H3,(H,24,27)
InChIKeyNQEIOLWPUZOSLX-UHFFFAOYSA-N
XLogP4.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (CID 39821122) is 5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is NQEIOLWPUZOSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O3/c1-11-18(19(22)26(25-11)10-12-2-4-13(23)5-3-12)20(27)24-15-9-17-16(8-14(15)21)28-6-7-29-17/h2-5,8-9H,6-7,10H2,1H3,(H,24,27).
What are the key properties of 5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 436.27 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 39821122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).