1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide

C16H14BrF2N5O3 — CID 19271867

IUPAC1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2ccn(Cn3cc(Br)cn3)n2)ccc1OC(F)F
InChIInChI=1S/C16H14BrF2N5O3/c1-26-14-6-11(2-3-13(14)27-16(18)19)21-15(25)12-4-5-23(22-12)9-24-8-10(17)7-20-24/h2-8,16H,9H2,1H3,(H,21,25)
InChIKeyAVCYRKMLTWMPBD-UHFFFAOYSA-N
MW442.22 g/mol
LogP3.21
Rot. Bonds7

About 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide

1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide (PubChem CID 19271867) has the molecular formula C16H14BrF2N5O3 and a molecular weight of 442.22 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
PubChem CID19271867
Molecular FormulaC16H14BrF2N5O3
Molecular Weight442.22 g/mol
Exact Mass441.02
IUPAC Name1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2ccn(Cn3cc(Br)cn3)n2)ccc1OC(F)F
InChIInChI=1S/C16H14BrF2N5O3/c1-26-14-6-11(2-3-13(14)27-16(18)19)21-15(25)12-4-5-23(22-12)9-24-8-10(17)7-20-24/h2-8,16H,9H2,1H3,(H,21,25)
InChIKeyAVCYRKMLTWMPBD-UHFFFAOYSA-N
XLogP3.21
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide
CID 19271868
2-(4-bromopyrazol-1-yl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
CID 19524724
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
CID 19264387
N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280073
N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276336
1-[(4-bromopyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide
CID 19271719
1-[(4-bromopyrazol-1-yl)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19271730
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19271712
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277262
1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 19271862
4-bromo-N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methylpyrazole-3-carboxamide
CID 19262883
1-[(4-bromopyrazol-1-yl)methyl]-N-ethylpyrazole-3-carboxamide
CID 19271904

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide (CID 19271867) is 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide is COc1cc(NC(=O)c2ccn(Cn3cc(Br)cn3)n2)ccc1OC(F)F.
What is the InChIKey of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide?
The InChIKey is AVCYRKMLTWMPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2N5O3/c1-26-14-6-11(2-3-13(14)27-16(18)19)21-15(25)12-4-5-23(22-12)9-24-8-10(17)7-20-24/h2-8,16H,9H2,1H3,(H,21,25).
What are the key properties of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide?
1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide has a molecular weight of 442.22 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).