N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide

C18H17Cl2F2N3O — CID 71272635

IUPACN-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide
SMILESCN1C=CC(C(=O)Nc2cccc3c2C2CCC3C2=C(Cl)Cl)(C(F)F)N1
InChIInChI=1S/C18H17Cl2F2N3O/c1-25-8-7-18(24-25,16(21)22)17(26)23-12-4-2-3-9-10-5-6-11(13(9)12)14(10)15(19)20/h2-4,7-8,10-11,16,24H,5-6H2,1H3,(H,23,26)
InChIKeyMKXMJBBAYMLDMS-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.26
Rot. Bonds3

About N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide

N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide (PubChem CID 71272635) has the molecular formula C18H17Cl2F2N3O and a molecular weight of 400.26 g/mol. Its IUPAC name is N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide
PubChem CID71272635
Molecular FormulaC18H17Cl2F2N3O
Molecular Weight400.26 g/mol
Exact Mass399.07
IUPAC NameN-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide
SMILESCN1C=CC(C(=O)Nc2cccc3c2C2CCC3C2=C(Cl)Cl)(C(F)F)N1
InChIInChI=1S/C18H17Cl2F2N3O/c1-25-8-7-18(24-25,16(21)22)17(26)23-12-4-2-3-9-10-5-6-11(13(9)12)14(10)15(19)20/h2-4,7-8,10-11,16,24H,5-6H2,1H3,(H,23,26)
InChIKeyMKXMJBBAYMLDMS-UHFFFAOYSA-N
XLogP4.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide (CID 71272635) is N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide is CN1C=CC(C(=O)Nc2cccc3c2C2CCC3C2=C(Cl)Cl)(C(F)F)N1.
What is the InChIKey of N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is MKXMJBBAYMLDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F2N3O/c1-25-8-7-18(24-25,16(21)22)17(26)23-12-4-2-3-9-10-5-6-11(13(9)12)14(10)15(19)20/h2-4,7-8,10-11,16,24H,5-6H2,1H3,(H,23,26).
What are the key properties of N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide?
N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 400.26 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71272635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).