N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C16H12BrF2N5O — CID 169144987

IUPACN-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESNc1cc(Br)cc(NC(=O)c2cnn(-c3cccc(C(F)F)n3)c2)c1
InChIInChI=1S/C16H12BrF2N5O/c17-10-4-11(20)6-12(5-10)22-16(25)9-7-21-24(8-9)14-3-1-2-13(23-14)15(18)19/h1-8,15H,20H2,(H,22,25)
InChIKeySCOOIHJPYCPAEE-UHFFFAOYSA-N
MW408.21 g/mol
LogP3.80
Rot. Bonds4

About N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 169144987) has the molecular formula C16H12BrF2N5O and a molecular weight of 408.21 g/mol. Its IUPAC name is N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID169144987
Molecular FormulaC16H12BrF2N5O
Molecular Weight408.21 g/mol
Exact Mass407.02
IUPAC NameN-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESNc1cc(Br)cc(NC(=O)c2cnn(-c3cccc(C(F)F)n3)c2)c1
InChIInChI=1S/C16H12BrF2N5O/c17-10-4-11(20)6-12(5-10)22-16(25)9-7-21-24(8-9)14-3-1-2-13(23-14)15(18)19/h1-8,15H,20H2,(H,22,25)
InChIKeySCOOIHJPYCPAEE-UHFFFAOYSA-N
XLogP3.80
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 169144987) is N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is Nc1cc(Br)cc(NC(=O)c2cnn(-c3cccc(C(F)F)n3)c2)c1.
What is the InChIKey of N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is SCOOIHJPYCPAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2N5O/c17-10-4-11(20)6-12(5-10)22-16(25)9-7-21-24(8-9)14-3-1-2-13(23-14)15(18)19/h1-8,15H,20H2,(H,22,25).
What are the key properties of N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 408.21 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 169144987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).