(2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol

C17H23ClN4O — CID 136905608

IUPAC(2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol
SMILESOC[C@@H](CNC[C@H]1CNc2ccnn2C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN4O/c18-16-3-1-13(2-4-16)7-14(12-23)8-19-9-15-10-20-17-5-6-21-22(17)11-15/h1-6,14-15,19-20,23H,7-12H2/t14-,15+/m1/s1
InChIKeyKKAWNRBPEOJKOO-CABCVRRESA-N
MW334.85 g/mol
LogP2.02
Rot. Bonds7

About (2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol

(2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol (PubChem CID 136905608) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol
PubChem CID136905608
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol
SMILESOC[C@@H](CNC[C@H]1CNc2ccnn2C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN4O/c18-16-3-1-13(2-4-16)7-14(12-23)8-19-9-15-10-20-17-5-6-21-22(17)11-15/h1-6,14-15,19-20,23H,7-12H2/t14-,15+/m1/s1
InChIKeyKKAWNRBPEOJKOO-CABCVRRESA-N
XLogP2.02
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol (CID 136905608) is (2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol is OC[C@@H](CNC[C@H]1CNc2ccnn2C1)Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol?
The InChIKey is KKAWNRBPEOJKOO-CABCVRRESA-N. The full InChI is InChI=1S/C17H23ClN4O/c18-16-3-1-13(2-4-16)7-14(12-23)8-19-9-15-10-20-17-5-6-21-22(17)11-15/h1-6,14-15,19-20,23H,7-12H2/t14-,15+/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol?
(2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol has a molecular weight of 334.85 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol is sourced from PubChem (CID 136905608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).