N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide

C18H21BrF2N4O2 — CID 118694729

IUPACN-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)Nc2ccc3c(c2)CCC(N)C3)c(Br)c1OCC(F)F
InChIInChI=1S/C18H21BrF2N4O2/c1-2-25-18(27-9-14(20)21)15(19)16(24-25)17(26)23-13-6-4-10-7-12(22)5-3-11(10)8-13/h4,6,8,12,14H,2-3,5,7,9,22H2,1H3,(H,23,26)
InChIKeyIGDCSHQTDPJRSJ-UHFFFAOYSA-N
MW443.29 g/mol
LogP3.38
Rot. Bonds6

About N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide

N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide (PubChem CID 118694729) has the molecular formula C18H21BrF2N4O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide
PubChem CID118694729
Molecular FormulaC18H21BrF2N4O2
Molecular Weight443.29 g/mol
Exact Mass442.08
IUPAC NameN-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)Nc2ccc3c(c2)CCC(N)C3)c(Br)c1OCC(F)F
InChIInChI=1S/C18H21BrF2N4O2/c1-2-25-18(27-9-14(20)21)15(19)16(24-25)17(26)23-13-6-4-10-7-12(22)5-3-11(10)8-13/h4,6,8,12,14H,2-3,5,7,9,22H2,1H3,(H,23,26)
InChIKeyIGDCSHQTDPJRSJ-UHFFFAOYSA-N
XLogP3.38
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide (CID 118694729) is N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)Nc2ccc3c(c2)CCC(N)C3)c(Br)c1OCC(F)F.
What is the InChIKey of N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?
The InChIKey is IGDCSHQTDPJRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF2N4O2/c1-2-25-18(27-9-14(20)21)15(19)16(24-25)17(26)23-13-6-4-10-7-12(22)5-3-11(10)8-13/h4,6,8,12,14H,2-3,5,7,9,22H2,1H3,(H,23,26).
What are the key properties of N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?
N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide has a molecular weight of 443.29 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 118694729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).