2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C23H16F3N5O5 — CID 69191333

IUPAC2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCc1nn2c(-c3cccc(NC(=O)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3)ccnc2c1C(=O)O
InChIInChI=1S/C23H16F3N5O5/c1-2-17-19(22(33)34)20-27-7-6-18(30(20)29-17)12-4-3-5-15(9-12)28-21(32)13-8-14(23(24,25)26)11-16(10-13)31(35)36/h3-11H,2H2,1H3,(H,28,32)(H,33,34)
InChIKeyIDRRVPHIZLWPOQ-UHFFFAOYSA-N
MW499.41 g/mol
LogP4.84
Rot. Bonds6

About 2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 69191333) has the molecular formula C23H16F3N5O5 and a molecular weight of 499.41 g/mol. Its IUPAC name is 2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID69191333
Molecular FormulaC23H16F3N5O5
Molecular Weight499.41 g/mol
Exact Mass499.11
IUPAC Name2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCc1nn2c(-c3cccc(NC(=O)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3)ccnc2c1C(=O)O
InChIInChI=1S/C23H16F3N5O5/c1-2-17-19(22(33)34)20-27-7-6-18(30(20)29-17)12-4-3-5-15(9-12)28-21(32)13-8-14(23(24,25)26)11-16(10-13)31(35)36/h3-11H,2H2,1H3,(H,28,32)(H,33,34)
InChIKeyIDRRVPHIZLWPOQ-UHFFFAOYSA-N
XLogP4.84
TPSA139.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.84
H-Bond Donors ≤ 52
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-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 69178431
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 58970141
N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58970140
N-benzyl-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24970079
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
N-[3-[2-(3-methylimidazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46883539
N-[3-[3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46880227
7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141183994
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 69131136

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 69191333) is 2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CCc1nn2c(-c3cccc(NC(=O)c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3)ccnc2c1C(=O)O.
What is the InChIKey of 2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is IDRRVPHIZLWPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O5/c1-2-17-19(22(33)34)20-27-7-6-18(30(20)29-17)12-4-3-5-15(9-12)28-21(32)13-8-14(23(24,25)26)11-16(10-13)31(35)36/h3-11H,2H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 499.41 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 69191333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).