3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide

C21H18F3N5O4 — CID 19564045

IUPAC3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
SMILESO=C(CCn1nc(C(F)(F)F)cc1C1CC1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H18F3N5O4/c22-21(23,24)19-11-18(13-3-4-13)28(27-19)7-5-20(30)26-14-8-15(29(31)32)10-17(9-14)33-16-2-1-6-25-12-16/h1-2,6,8-13H,3-5,7H2,(H,26,30)
InChIKeyWZCYWDXNZFDCFB-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.90
Rot. Bonds8

About 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide (PubChem CID 19564045) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide.

Molecular Properties

Compound Name3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
PubChem CID19564045
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
SMILESO=C(CCn1nc(C(F)(F)F)cc1C1CC1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H18F3N5O4/c22-21(23,24)19-11-18(13-3-4-13)28(27-19)7-5-20(30)26-14-8-15(29(31)32)10-17(9-14)33-16-2-1-6-25-12-16/h1-2,6,8-13H,3-5,7H2,(H,26,30)
InChIKeyWZCYWDXNZFDCFB-UHFFFAOYSA-N
XLogP4.90
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
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

3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
CID 19563740
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19564043
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19520484
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 19563870
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
CID 19520924
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19524448
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19540091
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 19563825
3-(5-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19570036
4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481151
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19563604
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19570725

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide?
The IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide (CID 19564045) is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide.
What is the SMILES notation for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide?
The canonical SMILES for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide is O=C(CCn1nc(C(F)(F)F)cc1C1CC1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide?
The InChIKey is WZCYWDXNZFDCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4/c22-21(23,24)19-11-18(13-3-4-13)28(27-19)7-5-20(30)26-14-8-15(29(31)32)10-17(9-14)33-16-2-1-6-25-12-16/h1-2,6,8-13H,3-5,7H2,(H,26,30).
What are the key properties of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide?
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide has a molecular weight of 461.40 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide is sourced from PubChem (CID 19564045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).