N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

C27H21BrFN5O2 — CID 19287693

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccn(COc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C27H21BrFN5O2/c28-23-17-34(16-21-8-4-5-9-24(21)29)32-26(23)30-27(35)25-14-15-33(31-25)18-36-22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,30,32,35)
InChIKeyLEEQKJAXTAOEDN-UHFFFAOYSA-N
MW546.40 g/mol
LogP5.99
Rot. Bonds8

About N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19287693) has the molecular formula C27H21BrFN5O2 and a molecular weight of 546.40 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19287693
Molecular FormulaC27H21BrFN5O2
Molecular Weight546.40 g/mol
Exact Mass545.09
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccn(COc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C27H21BrFN5O2/c28-23-17-34(16-21-8-4-5-9-24(21)29)32-26(23)30-27(35)25-14-15-33(31-25)18-36-22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,30,32,35)
InChIKeyLEEQKJAXTAOEDN-UHFFFAOYSA-N
XLogP5.99
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.40
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271258
3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506598
1-[(4-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19286005
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273496
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide
CID 19272400
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19268753
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273787
1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19272410
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280091
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473069
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273536
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273447

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (CID 19287693) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccn(COc2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is LEEQKJAXTAOEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrFN5O2/c28-23-17-34(16-21-8-4-5-9-24(21)29)32-26(23)30-27(35)25-14-15-33(31-25)18-36-22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,30,32,35).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 546.40 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19287693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).