N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide

C19H13ClF3N3O3 — CID 90393678

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide
SMILESCC(F)n1nccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C19H13ClF3N3O3/c1-10(21)26-15(6-7-24-26)18(27)25-12-4-2-11(3-5-12)13-8-16-17(9-14(13)20)29-19(22,23)28-16/h2-10H,1H3,(H,25,27)
InChIKeyKUIKZJDQRDGMDU-UHFFFAOYSA-N
MW423.78 g/mol
LogP5.27
Rot. Bonds4

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide (PubChem CID 90393678) has the molecular formula C19H13ClF3N3O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide
PubChem CID90393678
Molecular FormulaC19H13ClF3N3O3
Molecular Weight423.78 g/mol
Exact Mass423.06
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide
SMILESCC(F)n1nccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C19H13ClF3N3O3/c1-10(21)26-15(6-7-24-26)18(27)25-12-4-2-11(3-5-12)13-8-16-17(9-14(13)20)29-19(22,23)28-16/h2-10H,1H3,(H,25,27)
InChIKeyKUIKZJDQRDGMDU-UHFFFAOYSA-N
XLogP5.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.78
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide (CID 90393678) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide is CC(F)n1nccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide?
The InChIKey is KUIKZJDQRDGMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3/c1-10(21)26-15(6-7-24-26)18(27)25-12-4-2-11(3-5-12)13-8-16-17(9-14(13)20)29-19(22,23)28-16/h2-10H,1H3,(H,25,27).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide has a molecular weight of 423.78 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 90393678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).