5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide

C20H15F2N5O3 — CID 123298071

IUPAC5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(C3=C4C=CC=CC4C(=O)N=N3)cc2)cc1OC(F)F
InChIInChI=1S/C20H15F2N5O3/c1-27-16(30-20(21)22)10-15(26-27)19(29)23-12-8-6-11(7-9-12)17-13-4-2-3-5-14(13)18(28)25-24-17/h2-10,14,20H,1H3,(H,23,29)
InChIKeyBYEJVRJRIDLGNE-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.72
Rot. Bonds5

About 5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide

5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide (PubChem CID 123298071) has the molecular formula C20H15F2N5O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is 5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide
PubChem CID123298071
Molecular FormulaC20H15F2N5O3
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(C3=C4C=CC=CC4C(=O)N=N3)cc2)cc1OC(F)F
InChIInChI=1S/C20H15F2N5O3/c1-27-16(30-20(21)22)10-15(26-27)19(29)23-12-8-6-11(7-9-12)17-13-4-2-3-5-14(13)18(28)25-24-17/h2-10,14,20H,1H3,(H,23,29)
InChIKeyBYEJVRJRIDLGNE-UHFFFAOYSA-N
XLogP3.72
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide (CID 123298071) is 5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2ccc(C3=C4C=CC=CC4C(=O)N=N3)cc2)cc1OC(F)F.
What is the InChIKey of 5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide?
The InChIKey is BYEJVRJRIDLGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c1-27-16(30-20(21)22)10-15(26-27)19(29)23-12-8-6-11(7-9-12)17-13-4-2-3-5-14(13)18(28)25-24-17/h2-10,14,20H,1H3,(H,23,29).
What are the key properties of 5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide?
5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide has a molecular weight of 411.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-1-methyl-N-[4-(4-oxo-4aH-phthalazin-1-yl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 123298071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).