4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol

C14H19N3O3 — CID 103953159

IUPAC4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol
SMILESCc1[nH]ncc1CCCNCc1ccc(O)c(O)c1O
InChIInChI=1S/C14H19N3O3/c1-9-10(8-16-17-9)3-2-6-15-7-11-4-5-12(18)14(20)13(11)19/h4-5,8,15,18-20H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyBOHQBYFJZHJGAG-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.56
Rot. Bonds6

About 4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol

4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol (PubChem CID 103953159) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol
PubChem CID103953159
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol
SMILESCc1[nH]ncc1CCCNCc1ccc(O)c(O)c1O
InChIInChI=1S/C14H19N3O3/c1-9-10(8-16-17-9)3-2-6-15-7-11-4-5-12(18)14(20)13(11)19/h4-5,8,15,18-20H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyBOHQBYFJZHJGAG-UHFFFAOYSA-N
XLogP1.56
TPSA101.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol
CID 112554057
N-[(2,3-difluorophenyl)methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 63668247
2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile
CID 103851222
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 60761958
N-[(2-ethylpyrazol-3-yl)methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 113334821
N-[(5-methyl-1H-pyrazol-4-yl)methyl]heptan-1-amine
CID 61004281
3-(5-methyl-1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propan-1-amine
CID 80648893
1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea
CID 115577702
3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 62040035
N-[[3-(difluoromethyl)phenyl]methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 115526450
6-methyl-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]pyridin-3-ol
CID 79032588

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol (CID 103953159) is 4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol is Cc1[nH]ncc1CCCNCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol?
The InChIKey is BOHQBYFJZHJGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-10(8-16-17-9)3-2-6-15-7-11-4-5-12(18)14(20)13(11)19/h4-5,8,15,18-20H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol?
4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol has a molecular weight of 277.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).