N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C17H13F2N3O — CID 90333659

IUPACN-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc3c4c(ccc23)C4)c(C(F)F)n1
InChIInChI=1S/C17H13F2N3O/c1-22-8-13(15(21-22)16(18)19)17(23)20-14-4-2-3-10-11(14)6-5-9-7-12(9)10/h2-6,8,16H,7H2,1H3,(H,20,23)
InChIKeyHKWHRUOQPKWZSI-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.67
Rot. Bonds3

About N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 90333659) has the molecular formula C17H13F2N3O and a molecular weight of 313.31 g/mol. Its IUPAC name is N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID90333659
Molecular FormulaC17H13F2N3O
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC NameN-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc3c4c(ccc23)C4)c(C(F)F)n1
InChIInChI=1S/C17H13F2N3O/c1-22-8-13(15(21-22)16(18)19)17(23)20-14-4-2-3-10-11(14)6-5-9-7-12(9)10/h2-6,8,16H,7H2,1H3,(H,20,23)
InChIKeyHKWHRUOQPKWZSI-UHFFFAOYSA-N
XLogP3.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 90333659) is N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cccc3c4c(ccc23)C4)c(C(F)F)n1.
What is the InChIKey of N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is HKWHRUOQPKWZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O/c1-22-8-13(15(21-22)16(18)19)17(23)20-14-4-2-3-10-11(14)6-5-9-7-12(9)10/h2-6,8,16H,7H2,1H3,(H,20,23).
What are the key properties of N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 313.31 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 90333659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).