(1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol

C17H17ClN4O — CID 95136929

IUPAC(1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol
SMILESO[C@H](CNCc1cn[nH]c1-c1cccnc1)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN4O/c18-15-5-1-3-12(7-15)16(23)11-20-9-14-10-21-22-17(14)13-4-2-6-19-8-13/h1-8,10,16,20,23H,9,11H2,(H,21,22)/t16-/m1/s1
InChIKeyWNBGKQHLRRDPNJ-MRXNPFEDSA-N
MW328.80 g/mol
LogP2.95
Rot. Bonds6

About (1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol

(1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol (PubChem CID 95136929) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol
PubChem CID95136929
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name(1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol
SMILESO[C@H](CNCc1cn[nH]c1-c1cccnc1)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN4O/c18-15-5-1-3-12(7-15)16(23)11-20-9-14-10-21-22-17(14)13-4-2-6-19-8-13/h1-8,10,16,20,23H,9,11H2,(H,21,22)/t16-/m1/s1
InChIKeyWNBGKQHLRRDPNJ-MRXNPFEDSA-N
XLogP2.95
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol?
The IUPAC name of (1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol (CID 95136929) is (1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol is O[C@H](CNCc1cn[nH]c1-c1cccnc1)c1cccc(Cl)c1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol?
The InChIKey is WNBGKQHLRRDPNJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-15-5-1-3-12(7-15)16(23)11-20-9-14-10-21-22-17(14)13-4-2-6-19-8-13/h1-8,10,16,20,23H,9,11H2,(H,21,22)/t16-/m1/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol?
(1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol has a molecular weight of 328.80 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol is sourced from PubChem (CID 95136929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).