2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide

C21H21BrF3N5O2 — CID 19532846

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
SMILESCOc1cccc(Cn2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C3CC3)cn2)c1
InChIInChI=1S/C21H21BrF3N5O2/c1-12(30-18(14-6-7-14)17(22)19(28-30)21(23,24)25)20(31)27-15-9-26-29(11-15)10-13-4-3-5-16(8-13)32-2/h3-5,8-9,11-12,14H,6-7,10H2,1-2H3,(H,27,31)
InChIKeyDRSMTISTQKZCHG-UHFFFAOYSA-N
MW512.33 g/mol
LogP4.99
Rot. Bonds7

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide (PubChem CID 19532846) has the molecular formula C21H21BrF3N5O2 and a molecular weight of 512.33 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
PubChem CID19532846
Molecular FormulaC21H21BrF3N5O2
Molecular Weight512.33 g/mol
Exact Mass511.08
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
SMILESCOc1cccc(Cn2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C3CC3)cn2)c1
InChIInChI=1S/C21H21BrF3N5O2/c1-12(30-18(14-6-7-14)17(22)19(28-30)21(23,24)25)20(31)27-15-9-26-29(11-15)10-13-4-3-5-16(8-13)32-2/h3-5,8-9,11-12,14H,6-7,10H2,1-2H3,(H,27,31)
InChIKeyDRSMTISTQKZCHG-UHFFFAOYSA-N
XLogP4.99
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.33
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19532872
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19535067
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19532573
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19532244
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532900
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19556366
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19532824
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19528274
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-pyrazol-1-ylpropyl)propanamide
CID 19532978
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylpropanamide
CID 19532961
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyethyl)propanamide
CID 19532767
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
CID 19532832

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide (CID 19532846) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide is COc1cccc(Cn2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C3CC3)cn2)c1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide?
The InChIKey is DRSMTISTQKZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3N5O2/c1-12(30-18(14-6-7-14)17(22)19(28-30)21(23,24)25)20(31)27-15-9-26-29(11-15)10-13-4-3-5-16(8-13)32-2/h3-5,8-9,11-12,14H,6-7,10H2,1-2H3,(H,27,31).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide has a molecular weight of 512.33 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19532846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).