N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

C20H18BrF3N6O2 — CID 19519869

IUPACN-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(NC(=O)Cn3nc(C(F)(F)F)c(Br)c3C3CC3)cc2)n1
InChIInChI=1S/C20H18BrF3N6O2/c1-29-9-8-14(27-29)19(32)26-13-6-4-12(5-7-13)25-15(31)10-30-17(11-2-3-11)16(21)18(28-30)20(22,23)24/h4-9,11H,2-3,10H2,1H3,(H,25,31)(H,26,32)
InChIKeyQQHOWOYAQSKJEP-UHFFFAOYSA-N
MW511.30 g/mol
LogP4.17
Rot. Bonds6

About N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19519869) has the molecular formula C20H18BrF3N6O2 and a molecular weight of 511.30 g/mol. Its IUPAC name is N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID19519869
Molecular FormulaC20H18BrF3N6O2
Molecular Weight511.30 g/mol
Exact Mass510.06
IUPAC NameN-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(NC(=O)Cn3nc(C(F)(F)F)c(Br)c3C3CC3)cc2)n1
InChIInChI=1S/C20H18BrF3N6O2/c1-29-9-8-14(27-29)19(32)26-13-6-4-12(5-7-13)25-15(31)10-30-17(11-2-3-11)16(21)18(28-30)20(22,23)24/h4-9,11H,2-3,10H2,1H3,(H,25,31)(H,26,32)
InChIKeyQQHOWOYAQSKJEP-UHFFFAOYSA-N
XLogP4.17
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.30
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19556420
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19519640
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19519819
1-methyl-N-[4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxamide
CID 19530968
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 19527047
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19519700
4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481136
4-chloro-1-methyl-N-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481723
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19556174
N-[3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19530365
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide
CID 19519644
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 35294100

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (CID 19519869) is N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(NC(=O)Cn3nc(C(F)(F)F)c(Br)c3C3CC3)cc2)n1.
What is the InChIKey of N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is QQHOWOYAQSKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N6O2/c1-29-9-8-14(27-29)19(32)26-13-6-4-12(5-7-13)25-15(31)10-30-17(11-2-3-11)16(21)18(28-30)20(22,23)24/h4-9,11H,2-3,10H2,1H3,(H,25,31)(H,26,32).
What are the key properties of N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 511.30 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19519869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).