N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide

C12H10BrF2N3O2 — CID 60614976

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1cc(Br)ccc1OC(F)F)c1ccn[nH]1
InChIInChI=1S/C12H10BrF2N3O2/c13-8-1-2-10(20-12(14)15)7(5-8)6-16-11(19)9-3-4-17-18-9/h1-5,12H,6H2,(H,16,19)(H,17,18)
InChIKeyGRVRGMONXVMUPK-UHFFFAOYSA-N
MW346.13 g/mol
LogP2.70
Rot. Bonds5

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 60614976) has the molecular formula C12H10BrF2N3O2 and a molecular weight of 346.13 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID60614976
Molecular FormulaC12H10BrF2N3O2
Molecular Weight346.13 g/mol
Exact Mass344.99
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1cc(Br)ccc1OC(F)F)c1ccn[nH]1
InChIInChI=1S/C12H10BrF2N3O2/c13-8-1-2-10(20-12(14)15)7(5-8)6-16-11(19)9-3-4-17-18-9/h1-5,12H,6H2,(H,16,19)(H,17,18)
InChIKeyGRVRGMONXVMUPK-UHFFFAOYSA-N
XLogP2.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide (CID 60614976) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1cc(Br)ccc1OC(F)F)c1ccn[nH]1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is GRVRGMONXVMUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3O2/c13-8-1-2-10(20-12(14)15)7(5-8)6-16-11(19)9-3-4-17-18-9/h1-5,12H,6H2,(H,16,19)(H,17,18).
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 346.13 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 60614976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).