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

C24H27F3N6O2 — CID 155883846

IUPACN-(1-cyclohexylpyrazol-3-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)Nc2ccn(C3CCCCC3)n2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C24H27F3N6O2/c1-14-18(22(34)29-17-12-13-32(30-17)16-10-6-3-7-11-16)23(35)33-21(28-14)19(15-8-4-2-5-9-15)20(31-33)24(25,26)27/h2,4-5,8-9,12-13,16,19-21,28,31H,3,6-7,10-11H2,1H3,(H,29,30,34)
InChIKeyKZECEVZFASIZGK-UHFFFAOYSA-N
MW488.51 g/mol
LogP3.59
Rot. Bonds4

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

N-(1-cyclohexylpyrazol-3-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883846) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-(1-cyclohexylpyrazol-3-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-(1-cyclohexylpyrazol-3-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883846
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC NameN-(1-cyclohexylpyrazol-3-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)Nc2ccn(C3CCCCC3)n2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C24H27F3N6O2/c1-14-18(22(34)29-17-12-13-32(30-17)16-10-6-3-7-11-16)23(35)33-21(28-14)19(15-8-4-2-5-9-15)20(31-33)24(25,26)27/h2,4-5,8-9,12-13,16,19-21,28,31H,3,6-7,10-11H2,1H3,(H,29,30,34)
InChIKeyKZECEVZFASIZGK-UHFFFAOYSA-N
XLogP3.59
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylpyrazol-3-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-(1-cyclohexylpyrazol-3-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883846) is N-(1-cyclohexylpyrazol-3-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-(1-cyclohexylpyrazol-3-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-(1-cyclohexylpyrazol-3-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)Nc2ccn(C3CCCCC3)n2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of N-(1-cyclohexylpyrazol-3-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 KZECEVZFASIZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-14-18(22(34)29-17-12-13-32(30-17)16-10-6-3-7-11-16)23(35)33-21(28-14)19(15-8-4-2-5-9-15)20(31-33)24(25,26)27/h2,4-5,8-9,12-13,16,19-21,28,31H,3,6-7,10-11H2,1H3,(H,29,30,34).
What are the key properties of N-(1-cyclohexylpyrazol-3-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-cyclohexylpyrazol-3-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 488.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylpyrazol-3-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 155883846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).