N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C16H17Cl2F2N3O2 — CID 66716588

IUPACN-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCO[C@@H](c1ccc(Cl)cc1Cl)[C@H](C)NC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C16H17Cl2F2N3O2/c1-8(14(25-3)10-5-4-9(17)6-12(10)18)21-16(24)11-7-23(2)22-13(11)15(19)20/h4-8,14-15H,1-3H3,(H,21,24)/t8-,14+/m0/s1
InChIKeyCAGKXPHIFFSYLL-RMLUDKJBSA-N
MW392.23 g/mol
LogP4.17
Rot. Bonds6

About N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 66716588) has the molecular formula C16H17Cl2F2N3O2 and a molecular weight of 392.23 g/mol. Its IUPAC name is N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID66716588
Molecular FormulaC16H17Cl2F2N3O2
Molecular Weight392.23 g/mol
Exact Mass391.07
IUPAC NameN-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCO[C@@H](c1ccc(Cl)cc1Cl)[C@H](C)NC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C16H17Cl2F2N3O2/c1-8(14(25-3)10-5-4-9(17)6-12(10)18)21-16(24)11-7-23(2)22-13(11)15(19)20/h4-8,14-15H,1-3H3,(H,21,24)/t8-,14+/m0/s1
InChIKeyCAGKXPHIFFSYLL-RMLUDKJBSA-N
XLogP4.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 66716588) is N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is CO[C@@H](c1ccc(Cl)cc1Cl)[C@H](C)NC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is CAGKXPHIFFSYLL-RMLUDKJBSA-N. The full InChI is InChI=1S/C16H17Cl2F2N3O2/c1-8(14(25-3)10-5-4-9(17)6-12(10)18)21-16(24)11-7-23(2)22-13(11)15(19)20/h4-8,14-15H,1-3H3,(H,21,24)/t8-,14+/m0/s1.
What are the key properties of N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 392.23 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 66716588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).