(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide

C15H20BrF2N5O — CID 51390348

IUPAC(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide
SMILESCc1c([C@H](C)NC(=O)[C@H](C)n2nc(C(F)F)c(Br)c2C)cnn1C
InChIInChI=1S/C15H20BrF2N5O/c1-7(11-6-19-22(5)8(11)2)20-15(24)10(4)23-9(3)12(16)13(21-23)14(17)18/h6-7,10,14H,1-5H3,(H,20,24)/t7-,10-/m0/s1
InChIKeyBKSODUBTGIJKBH-XVKPBYJWSA-N
MW404.26 g/mol
LogP3.37
Rot. Bonds5

About (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide

(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide (PubChem CID 51390348) has the molecular formula C15H20BrF2N5O and a molecular weight of 404.26 g/mol. Its IUPAC name is (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide
PubChem CID51390348
Molecular FormulaC15H20BrF2N5O
Molecular Weight404.26 g/mol
Exact Mass403.08
IUPAC Name(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide
SMILESCc1c([C@H](C)NC(=O)[C@H](C)n2nc(C(F)F)c(Br)c2C)cnn1C
InChIInChI=1S/C15H20BrF2N5O/c1-7(11-6-19-22(5)8(11)2)20-15(24)10(4)23-9(3)12(16)13(21-23)14(17)18/h6-7,10,14H,1-5H3,(H,20,24)/t7-,10-/m0/s1
InChIKeyBKSODUBTGIJKBH-XVKPBYJWSA-N
XLogP3.37
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide (CID 51390348) is (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide is Cc1c([C@H](C)NC(=O)[C@H](C)n2nc(C(F)F)c(Br)c2C)cnn1C.
What is the InChIKey of (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide?
The InChIKey is BKSODUBTGIJKBH-XVKPBYJWSA-N. The full InChI is InChI=1S/C15H20BrF2N5O/c1-7(11-6-19-22(5)8(11)2)20-15(24)10(4)23-9(3)12(16)13(21-23)14(17)18/h6-7,10,14H,1-5H3,(H,20,24)/t7-,10-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide?
(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide has a molecular weight of 404.26 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 51390348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).