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

C19H14ClF2N3O3 — CID 90395916

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C19H14ClF2N3O3/c1-2-25-15(7-8-23-25)18(26)24-12-5-3-11(4-6-12)13-9-16-17(10-14(13)20)28-19(21,22)27-16/h3-10H,2H2,1H3,(H,24,26)
InChIKeyZBEKAVCWJHDITO-UHFFFAOYSA-N
MW405.79 g/mol
LogP4.80
Rot. Bonds4

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

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 90395916) has the molecular formula C19H14ClF2N3O3 and a molecular weight of 405.79 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide
PubChem CID90395916
Molecular FormulaC19H14ClF2N3O3
Molecular Weight405.79 g/mol
Exact Mass405.07
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C19H14ClF2N3O3/c1-2-25-15(7-8-23-25)18(26)24-12-5-3-11(4-6-12)13-9-16-17(10-14(13)20)28-19(21,22)27-16/h3-10H,2H2,1H3,(H,24,26)
InChIKeyZBEKAVCWJHDITO-UHFFFAOYSA-N
XLogP4.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 54.80
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-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide (CID 90395916) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=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-ethylpyrazole-3-carboxamide?
The InChIKey is ZBEKAVCWJHDITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O3/c1-2-25-15(7-8-23-25)18(26)24-12-5-3-11(4-6-12)13-9-16-17(10-14(13)20)28-19(21,22)27-16/h3-10H,2H2,1H3,(H,24,26).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 405.79 g/mol, XLogP of 4.80, 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-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 90395916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).