2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide

C19H21F3N4O5 — CID 19535135

IUPAC2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
SMILESCC(C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)n1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C19H21F3N4O5/c1-10(25-15(11-2-3-11)8-16(24-25)19(20,21)22)18(29)23-14(9-27)17(28)12-4-6-13(7-5-12)26(30)31/h4-8,10-11,14,17,27-28H,2-3,9H2,1H3,(H,23,29)
InChIKeyXOGBRLIZLZMYOB-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.46
Rot. Bonds8

About 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide (PubChem CID 19535135) has the molecular formula C19H21F3N4O5 and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
PubChem CID19535135
Molecular FormulaC19H21F3N4O5
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
SMILESCC(C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)n1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C19H21F3N4O5/c1-10(25-15(11-2-3-11)8-16(24-25)19(20,21)22)18(29)23-14(9-27)17(28)12-4-6-13(7-5-12)26(30)31/h4-8,10-11,14,17,27-28H,2-3,9H2,1H3,(H,23,29)
InChIKeyXOGBRLIZLZMYOB-UHFFFAOYSA-N
XLogP2.46
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19531704
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 19535215
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519258
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19535865
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19530338
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxyethyl)propanamide
CID 19535137
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
(2R)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propanamide
CID 51390583
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 19535063

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide (CID 19535135) is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide.
What is the SMILES notation for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The canonical SMILES for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide is CC(C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)n1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The InChIKey is XOGBRLIZLZMYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O5/c1-10(25-15(11-2-3-11)8-16(24-25)19(20,21)22)18(29)23-14(9-27)17(28)12-4-6-13(7-5-12)26(30)31/h4-8,10-11,14,17,27-28H,2-3,9H2,1H3,(H,23,29).
What are the key properties of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide has a molecular weight of 442.39 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide is sourced from PubChem (CID 19535135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).