N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C34H29F3N4O3 — CID 4042976

IUPACN-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)cc(Oc2ccccc2C)c1
InChIInChI=1S/C34H29F3N4O3/c1-21-10-6-8-14-29(21)43-25-16-24(17-26(18-25)44-30-15-9-7-11-22(30)2)38-33(42)28-20-32-39-27(23-12-4-3-5-13-23)19-31(34(35,36)37)41(32)40-28/h3-18,20,27,31,39H,19H2,1-2H3,(H,38,42)
InChIKeyXJXXOELCSISUPF-UHFFFAOYSA-N
MW598.63 g/mol
LogP9.00
Rot. Bonds7

About N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4042976) has the molecular formula C34H29F3N4O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4042976
Molecular FormulaC34H29F3N4O3
Molecular Weight598.63 g/mol
Exact Mass598.22
IUPAC NameN-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)cc(Oc2ccccc2C)c1
InChIInChI=1S/C34H29F3N4O3/c1-21-10-6-8-14-29(21)43-25-16-24(17-26(18-25)44-30-15-9-7-11-22(30)2)38-33(42)28-20-32-39-27(23-12-4-3-5-13-23)19-31(34(35,36)37)41(32)40-28/h3-18,20,27,31,39H,19H2,1-2H3,(H,38,42)
InChIKeyXJXXOELCSISUPF-UHFFFAOYSA-N
XLogP9.00
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4042976) is N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccccc1Oc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)cc(Oc2ccccc2C)c1.
What is the InChIKey of N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XJXXOELCSISUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N4O3/c1-21-10-6-8-14-29(21)43-25-16-24(17-26(18-25)44-30-15-9-7-11-22(30)2)38-33(42)28-20-32-39-27(23-12-4-3-5-13-23)19-31(34(35,36)37)41(32)40-28/h3-18,20,27,31,39H,19H2,1-2H3,(H,38,42).
What are the key properties of N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 598.63 g/mol, XLogP of 9.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(2-methylphenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4042976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).