N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H16F3N5O3 — CID 1111285

IUPACN-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC[C@H](C)NC(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C18H16F3N5O3/c1-3-10(2)22-17(27)14-9-16-23-13(8-15(18(19,20)21)25(16)24-14)11-4-6-12(7-5-11)26(28)29/h4-10H,3H2,1-2H3,(H,22,27)/t10-/m0/s1
InChIKeyDZKLOYHNEWQWBE-JTQLQIEISA-N
MW407.35 g/mol
LogP3.85
Rot. Bonds5

About N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1111285) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1111285
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC NameN-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC[C@H](C)NC(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C18H16F3N5O3/c1-3-10(2)22-17(27)14-9-16-23-13(8-15(18(19,20)21)25(16)24-14)11-4-6-12(7-5-11)26(28)29/h4-10H,3H2,1-2H3,(H,22,27)/t10-/m0/s1
InChIKeyDZKLOYHNEWQWBE-JTQLQIEISA-N
XLogP3.85
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 6967844
N-butan-2-yl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3148167
N-[(4-chlorophenyl)methyl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111303
[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1111292
N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451782
5-(4-fluorophenyl)-N-[1-(4-methylphenyl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451781
5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111316
N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451710
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466724
5-(4-fluorophenyl)-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3122949
5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4771477
N-(cyanomethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3500033

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1111285) is N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC[C@H](C)NC(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DZKLOYHNEWQWBE-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-3-10(2)22-17(27)14-9-16-23-13(8-15(18(19,20)21)25(16)24-14)11-4-6-12(7-5-11)26(28)29/h4-10H,3H2,1-2H3,(H,22,27)/t10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1111285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).