5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H18ClF3N4O3 — CID 3360088

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C22H18ClF3N4O3/c23-14-4-2-1-3-13(14)10-27-21(31)16-9-20-28-15(8-19(22(24,25)26)30(20)29-16)12-5-6-17-18(7-12)33-11-32-17/h1-7,9,15,19,28H,8,10-11H2,(H,27,31)
InChIKeyOJJZGFKYJWMXCW-UHFFFAOYSA-N
MW478.86 g/mol
LogP4.86
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3360088) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3360088
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C22H18ClF3N4O3/c23-14-4-2-1-3-13(14)10-27-21(31)16-9-20-28-15(8-19(22(24,25)26)30(20)29-16)12-5-6-17-18(7-12)33-11-32-17/h1-7,9,15,19,28H,8,10-11H2,(H,27,31)
InChIKeyOJJZGFKYJWMXCW-UHFFFAOYSA-N
XLogP4.86
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3360088) is 5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccccc1Cl)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is OJJZGFKYJWMXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c23-14-4-2-1-3-13(14)10-27-21(31)16-9-20-28-15(8-19(22(24,25)26)30(20)29-16)12-5-6-17-18(7-12)33-11-32-17/h1-7,9,15,19,28H,8,10-11H2,(H,27,31).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 478.86 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3360088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).