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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

C21H20F3N5O2S — CID 155883900

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(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
SMILESCC1=C(C(=O)Nc2nc(C3CC3)cs2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H20F3N5O2S/c1-10-14(18(30)27-20-26-13(9-32-20)11-7-8-11)19(31)29-17(25-10)15(12-5-3-2-4-6-12)16(28-29)21(22,23)24/h2-6,9,11,15-17,25,28H,7-8H2,1H3,(H,26,27,30)
InChIKeyYOBICHRGGFZGJO-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.22
Rot. Bonds4

About 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

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 (PubChem CID 155883900) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID155883900
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC NameN-(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
SMILESCC1=C(C(=O)Nc2nc(C3CC3)cs2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H20F3N5O2S/c1-10-14(18(30)27-20-26-13(9-32-20)11-7-8-11)19(31)29-17(25-10)15(12-5-3-2-4-6-12)16(28-29)21(22,23)24/h2-6,9,11,15-17,25,28H,7-8H2,1H3,(H,26,27,30)
InChIKeyYOBICHRGGFZGJO-UHFFFAOYSA-N
XLogP3.22
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)Nc2nc(C3CC3)cs2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 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?
The InChIKey is YOBICHRGGFZGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-10-14(18(30)27-20-26-13(9-32-20)11-7-8-11)19(31)29-17(25-10)15(12-5-3-2-4-6-12)16(28-29)21(22,23)24/h2-6,9,11,15-17,25,28H,7-8H2,1H3,(H,26,27,30).
What are the key properties of 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?
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 has a molecular weight of 463.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155883900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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