2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid

C16H21ClN4O3 — CID 67811196

IUPAC2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid
SMILESCC(CNc1cc(CC(=O)O)[nH]n1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4O3/c1-10(8-19-15-6-13(20-21-15)7-16(23)24)18-9-14(22)11-3-2-4-12(17)5-11/h2-6,10,14,18,22H,7-9H2,1H3,(H,23,24)(H2,19,20,21)
InChIKeyAZXRFGSQZPFCBI-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.81
Rot. Bonds9

About 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid

2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid (PubChem CID 67811196) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid
PubChem CID67811196
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid
SMILESCC(CNc1cc(CC(=O)O)[nH]n1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4O3/c1-10(8-19-15-6-13(20-21-15)7-16(23)24)18-9-14(22)11-3-2-4-12(17)5-11/h2-6,10,14,18,22H,7-9H2,1H3,(H,23,24)(H2,19,20,21)
InChIKeyAZXRFGSQZPFCBI-UHFFFAOYSA-N
XLogP1.81
TPSA110.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
CID 85116791
methyl (2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647161
3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid
CID 69457737
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
(2S)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3,3-dimethylbutanamide
CID 111750581
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid
CID 67810272
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 54394047
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 23434356
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
5-[(3R)-3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 67741515

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid (CID 67811196) is 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid is CC(CNc1cc(CC(=O)O)[nH]n1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid?
The InChIKey is AZXRFGSQZPFCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-10(8-19-15-6-13(20-21-15)7-16(23)24)18-9-14(22)11-3-2-4-12(17)5-11/h2-6,10,14,18,22H,7-9H2,1H3,(H,23,24)(H2,19,20,21).
What are the key properties of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid?
2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid has a molecular weight of 352.82 g/mol, XLogP of 1.81, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 67811196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).