N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H17ClF3N5O2 — CID 2978839

IUPACN-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cn4)cc3N2)cc1
InChIInChI=1S/C20H17ClF3N5O2/c1-31-13-5-2-11(3-6-13)14-8-16(20(22,23)24)29-18(26-14)9-15(28-29)19(30)27-17-7-4-12(21)10-25-17/h2-7,9-10,14,16,26H,8H2,1H3,(H,25,27,30)
InChIKeyOWARMSOLIQKIFC-UHFFFAOYSA-N
MW451.84 g/mol
LogP4.85
Rot. Bonds4

About N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2978839) has the molecular formula C20H17ClF3N5O2 and a molecular weight of 451.84 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2978839
Molecular FormulaC20H17ClF3N5O2
Molecular Weight451.84 g/mol
Exact Mass451.10
IUPAC NameN-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cn4)cc3N2)cc1
InChIInChI=1S/C20H17ClF3N5O2/c1-31-13-5-2-11(3-6-13)14-8-16(20(22,23)24)29-18(26-14)9-15(28-29)19(30)27-17-7-4-12(21)10-25-17/h2-7,9-10,14,16,26H,8H2,1H3,(H,25,27,30)
InChIKeyOWARMSOLIQKIFC-UHFFFAOYSA-N
XLogP4.85
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.84
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2978839) is N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cn4)cc3N2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is OWARMSOLIQKIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O2/c1-31-13-5-2-11(3-6-13)14-8-16(20(22,23)24)29-18(26-14)9-15(28-29)19(30)27-17-7-4-12(21)10-25-17/h2-7,9-10,14,16,26H,8H2,1H3,(H,25,27,30).
What are the key properties of N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 451.84 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2978839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).