3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C22H19ClN4O3 — CID 58628254

IUPAC3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C(N[C@H](CO)[C@H](O)c1ccccc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C22H19ClN4O3/c23-16-8-4-7-15(11-16)17-12-24-27-10-9-18(25-21(17)27)22(30)26-19(13-28)20(29)14-5-2-1-3-6-14/h1-12,19-20,28-29H,13H2,(H,26,30)/t19-,20-/m1/s1
InChIKeyYSKSUXCXYWUWCJ-WOJBJXKFSA-N
MW422.87 g/mol
LogP2.87
Rot. Bonds6

About 3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628254) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID58628254
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C(N[C@H](CO)[C@H](O)c1ccccc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C22H19ClN4O3/c23-16-8-4-7-15(11-16)17-12-24-27-10-9-18(25-21(17)27)22(30)26-19(13-28)20(29)14-5-2-1-3-6-14/h1-12,19-20,28-29H,13H2,(H,26,30)/t19-,20-/m1/s1
InChIKeyYSKSUXCXYWUWCJ-WOJBJXKFSA-N
XLogP2.87
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628254) is 3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C(N[C@H](CO)[C@H](O)c1ccccc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is YSKSUXCXYWUWCJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c23-16-8-4-7-15(11-16)17-12-24-27-10-9-18(25-21(17)27)22(30)26-19(13-28)20(29)14-5-2-1-3-6-14/h1-12,19-20,28-29H,13H2,(H,26,30)/t19-,20-/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 422.87 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).