5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C18H16F3N5O3 — CID 155883880

IUPAC5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ncco2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C18H16F3N5O3/c1-9-11(15(27)24-17-22-7-8-29-17)16(28)26-14(23-9)12(10-5-3-2-4-6-10)13(25-26)18(19,20)21/h2-8,12-14,23,25H,1H3,(H,22,24,27)
InChIKeyHUWSLXMVEHTPHR-UHFFFAOYSA-N
MW407.35 g/mol
LogP1.88
Rot. Bonds3

About 5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883880) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883880
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ncco2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C18H16F3N5O3/c1-9-11(15(27)24-17-22-7-8-29-17)16(28)26-14(23-9)12(10-5-3-2-4-6-10)13(25-26)18(19,20)21/h2-8,12-14,23,25H,1H3,(H,22,24,27)
InChIKeyHUWSLXMVEHTPHR-UHFFFAOYSA-N
XLogP1.88
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-(4,5-dimethyl-1,3-oxazol-2-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883861
5-methyl-7-oxo-N,3-diphenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883803
5-methyl-N-(2-methylsulfonylphenyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883889
N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883897
N-(4,5-difluoro-2-methoxyphenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883886
N-(4-cyclopropyl-1,3-thiazol-2-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883900
6-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884224
6-imidazo[1,2-a]pyridin-6-yl-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883964
5-methyl-6-[5-(6-oxo-1H-pyridin-2-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884298
[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate
CID 155884042
5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883973
6-(7-acetyl-4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884065

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883880) is 5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ncco2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HUWSLXMVEHTPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-9-11(15(27)24-17-22-7-8-29-17)16(28)26-14(23-9)12(10-5-3-2-4-6-10)13(25-26)18(19,20)21/h2-8,12-14,23,25H,1H3,(H,22,24,27).
What are the key properties of 5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).