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

C20H17BrCl2F3N5O — CID 19399017

IUPAC3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C20H17BrCl2F3N5O/c21-17-18(12-2-3-12)31(29-19(17)20(24,25)26)8-6-16(32)27-15-5-7-30(28-15)10-11-1-4-13(22)14(23)9-11/h1,4-5,7,9,12H,2-3,6,8,10H2,(H,27,28,32)
InChIKeyWWHLGLFNTPXWNM-UHFFFAOYSA-N
MW551.19 g/mol
LogP6.12
Rot. Bonds7

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

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 19399017) has the molecular formula C20H17BrCl2F3N5O and a molecular weight of 551.19 g/mol. Its IUPAC name is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID19399017
Molecular FormulaC20H17BrCl2F3N5O
Molecular Weight551.19 g/mol
Exact Mass548.99
IUPAC Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C20H17BrCl2F3N5O/c21-17-18(12-2-3-12)31(29-19(17)20(24,25)26)8-6-16(32)27-15-5-7-30(28-15)10-11-1-4-13(22)14(23)9-11/h1,4-5,7,9,12H,2-3,6,8,10H2,(H,27,28,32)
InChIKeyWWHLGLFNTPXWNM-UHFFFAOYSA-N
XLogP6.12
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.19
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide
CID 19556334
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19556366
N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19556420
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19556174
1-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470701
N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19556205
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19527180
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
CID 19556262
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-2-methylphenyl]propanamide
CID 19556346
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19519640
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563872
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]propanamide
CID 19328107

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide (CID 19399017) is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide is O=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is WWHLGLFNTPXWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2F3N5O/c21-17-18(12-2-3-12)31(29-19(17)20(24,25)26)8-6-16(32)27-15-5-7-30(28-15)10-11-1-4-13(22)14(23)9-11/h1,4-5,7,9,12H,2-3,6,8,10H2,(H,27,28,32).
What are the key properties of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide?
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 551.19 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 19399017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).