4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol

C14H19N3O2 — CID 122168384

IUPAC4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
SMILESCCCn1cc(NCc2ccc(O)cc2O)c(C)n1
InChIInChI=1S/C14H19N3O2/c1-3-6-17-9-13(10(2)16-17)15-8-11-4-5-12(18)7-14(11)19/h4-5,7,9,15,18-19H,3,6,8H2,1-2H3
InChIKeyZGXKMAQSQINDDA-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.62
Rot. Bonds5

About 4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol

4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol (PubChem CID 122168384) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
PubChem CID122168384
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
SMILESCCCn1cc(NCc2ccc(O)cc2O)c(C)n1
InChIInChI=1S/C14H19N3O2/c1-3-6-17-9-13(10(2)16-17)15-8-11-4-5-12(18)7-14(11)19/h4-5,7,9,15,18-19H,3,6,8H2,1-2H3
InChIKeyZGXKMAQSQINDDA-UHFFFAOYSA-N
XLogP2.62
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
CID 19627588
3-methyl-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1-propylpyrazol-4-amine
CID 122167638
N-[(2,5-difluorophenyl)methyl]-3-methyl-1-propylpyrazol-4-amine
CID 122168316
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-methyl-1-propylpyrazol-4-amine
CID 122167189
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methyl-1-propylpyrazol-4-amine
CID 122166677
3-methyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-propylpyrazol-4-amine
CID 122167543
N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-3-methyl-1-propylpyrazol-4-amine
CID 122169217
2-methoxy-4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]phenol;hydrochloride
CID 126965311
N-[(4-fluorophenyl)methyl]-3-methyl-1-propylpyrazol-4-amine;hydrochloride
CID 126964491
4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol
CID 122168337
4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
CID 122168604
4-[[(1-propylpyrazol-3-yl)methylamino]methyl]benzene-1,3-diol;hydrochloride
CID 126964545

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol (CID 122168384) is 4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol is CCCn1cc(NCc2ccc(O)cc2O)c(C)n1.
What is the InChIKey of 4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol?
The InChIKey is ZGXKMAQSQINDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-6-17-9-13(10(2)16-17)15-8-11-4-5-12(18)7-14(11)19/h4-5,7,9,15,18-19H,3,6,8H2,1-2H3.
What are the key properties of 4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol?
4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol has a molecular weight of 261.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol is sourced from PubChem (CID 122168384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).