N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide

C17H19BrF2N4O3 — CID 118694762

IUPACN-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)Nc2ccc3c(c2)OCC(N)C3)c(Br)c1OCC(F)F
InChIInChI=1S/C17H19BrF2N4O3/c1-2-24-17(27-8-13(19)20)14(18)15(23-24)16(25)22-11-4-3-9-5-10(21)7-26-12(9)6-11/h3-4,6,10,13H,2,5,7-8,21H2,1H3,(H,22,25)
InChIKeyLMPDYTWESHDVQA-UHFFFAOYSA-N
MW445.26 g/mol
LogP2.82
Rot. Bonds6

About N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide

N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide (PubChem CID 118694762) has the molecular formula C17H19BrF2N4O3 and a molecular weight of 445.26 g/mol. Its IUPAC name is N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide
PubChem CID118694762
Molecular FormulaC17H19BrF2N4O3
Molecular Weight445.26 g/mol
Exact Mass444.06
IUPAC NameN-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)Nc2ccc3c(c2)OCC(N)C3)c(Br)c1OCC(F)F
InChIInChI=1S/C17H19BrF2N4O3/c1-2-24-17(27-8-13(19)20)14(18)15(23-24)16(25)22-11-4-3-9-5-10(21)7-26-12(9)6-11/h3-4,6,10,13H,2,5,7-8,21H2,1H3,(H,22,25)
InChIKeyLMPDYTWESHDVQA-UHFFFAOYSA-N
XLogP2.82
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide (CID 118694762) is N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)Nc2ccc3c(c2)OCC(N)C3)c(Br)c1OCC(F)F.
What is the InChIKey of N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?
The InChIKey is LMPDYTWESHDVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N4O3/c1-2-24-17(27-8-13(19)20)14(18)15(23-24)16(25)22-11-4-3-9-5-10(21)7-26-12(9)6-11/h3-4,6,10,13H,2,5,7-8,21H2,1H3,(H,22,25).
What are the key properties of N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?
N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide has a molecular weight of 445.26 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 118694762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).