N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide

C18H15BrFN3O2 — CID 19287468

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1
InChIInChI=1S/C18H15BrFN3O2/c1-25-14-7-4-6-12(9-14)18(24)21-17-15(19)11-23(22-17)10-13-5-2-3-8-16(13)20/h2-9,11H,10H2,1H3,(H,21,22,24)
InChIKeyPATUCCWPTFXYEX-UHFFFAOYSA-N
MW404.24 g/mol
LogP4.09
Rot. Bonds5

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

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide (PubChem CID 19287468) has the molecular formula C18H15BrFN3O2 and a molecular weight of 404.24 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
PubChem CID19287468
Molecular FormulaC18H15BrFN3O2
Molecular Weight404.24 g/mol
Exact Mass403.03
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1
InChIInChI=1S/C18H15BrFN3O2/c1-25-14-7-4-6-12(9-14)18(24)21-17-15(19)11-23(22-17)10-13-5-2-3-8-16(13)20/h2-9,11H,10H2,1H3,(H,21,22,24)
InChIKeyPATUCCWPTFXYEX-UHFFFAOYSA-N
XLogP4.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]-3-methoxybenzamide
CID 1509647
4-[(4-bromophenoxy)methyl]-N-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]benzamide
CID 997438
3-[2-(2-methoxyphenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67305655
3-[2-(4-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67305810
3-[2-(2,4-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67306982
3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67307127
3-[(E)-2-(2-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540510
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540511
3-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540610
3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540611
3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540612
3-[trans-2-(2-methoxyphenyl)vinyl]-5-(2-methoxy-(1S)-methyl-ethoxy)-N-(1-methyl-1H-pyrazol-3-yl)-benzamide
CID 71540614

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide (CID 19287468) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide?
The InChIKey is PATUCCWPTFXYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O2/c1-25-14-7-4-6-12(9-14)18(24)21-17-15(19)11-23(22-17)10-13-5-2-3-8-16(13)20/h2-9,11H,10H2,1H3,(H,21,22,24).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide has a molecular weight of 404.24 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 19287468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).