3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide

C14H15F2N3O3 — CID 91641102

IUPAC3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
SMILESCc1[nH][nH]c(=O)c1C(CC(N)=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H15F2N3O3/c1-7-12(13(21)19-18-7)10(6-11(17)20)8-3-2-4-9(5-8)22-14(15)16/h2-5,10,14H,6H2,1H3,(H2,17,20)(H2,18,19,21)
InChIKeyBLFMGKGZYDDEJE-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.62
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide

3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide (PubChem CID 91641102) has the molecular formula C14H15F2N3O3 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
PubChem CID91641102
Molecular FormulaC14H15F2N3O3
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
SMILESCc1[nH][nH]c(=O)c1C(CC(N)=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H15F2N3O3/c1-7-12(13(21)19-18-7)10(6-11(17)20)8-3-2-4-9(5-8)22-14(15)16/h2-5,10,14H,6H2,1H3,(H2,17,20)(H2,18,19,21)
InChIKeyBLFMGKGZYDDEJE-UHFFFAOYSA-N
XLogP1.62
TPSA100.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71704699
methyl (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557762
3-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanamide
CID 115676401
3-(7-methoxy-2-oxo-1H-quinolin-3-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 91641112
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 96558332
ethyl 2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetate
CID 117367197
4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 91962751
(2S)-2-amino-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 66512368
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride
CID 163325987
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide (CID 91641102) is 3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide is Cc1[nH][nH]c(=O)c1C(CC(N)=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The InChIKey is BLFMGKGZYDDEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O3/c1-7-12(13(21)19-18-7)10(6-11(17)20)8-3-2-4-9(5-8)22-14(15)16/h2-5,10,14H,6H2,1H3,(H2,17,20)(H2,18,19,21).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide has a molecular weight of 311.29 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide is sourced from PubChem (CID 91641102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).