N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H23F3N6O2 — CID 2976134

IUPACN-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)21-7-19(20-2-1-3-36-20)32-22-18(12-30-34(21)22)23(35)31-17-11-29-33(13-17)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,7,11-16H,4-6,8-10H2,(H,31,35)
InChIKeyJROZBVPBTMTIPB-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.38
Rot. Bonds4

About N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 2976134) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID2976134
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC NameN-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)21-7-19(20-2-1-3-36-20)32-22-18(12-30-34(21)22)23(35)31-17-11-29-33(13-17)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,7,11-16H,4-6,8-10H2,(H,31,35)
InChIKeyJROZBVPBTMTIPB-UHFFFAOYSA-N
XLogP5.38
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 2976134) is N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JROZBVPBTMTIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-25(27,28)21-7-19(20-2-1-3-36-20)32-22-18(12-30-34(21)22)23(35)31-17-11-29-33(13-17)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,7,11-16H,4-6,8-10H2,(H,31,35).
What are the key properties of N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 2976134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).