3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol

C12H22ClN3O2 — CID 66186716

IUPAC3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
SMILESCCc1nn(CC)c(CNCC(C)(O)CO)c1Cl
InChIInChI=1S/C12H22ClN3O2/c1-4-9-11(13)10(16(5-2)15-9)6-14-7-12(3,18)8-17/h14,17-18H,4-8H2,1-3H3
InChIKeyQHUIPLLVQPPKQF-UHFFFAOYSA-N
MW275.78 g/mol
LogP0.95
Rot. Bonds7

About 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol

3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol (PubChem CID 66186716) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
PubChem CID66186716
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
SMILESCCc1nn(CC)c(CNCC(C)(O)CO)c1Cl
InChIInChI=1S/C12H22ClN3O2/c1-4-9-11(13)10(16(5-2)15-9)6-14-7-12(3,18)8-17/h14,17-18H,4-8H2,1-3H3
InChIKeyQHUIPLLVQPPKQF-UHFFFAOYSA-N
XLogP0.95
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol (CID 66186716) is 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol is CCc1nn(CC)c(CNCC(C)(O)CO)c1Cl.
What is the InChIKey of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol?
The InChIKey is QHUIPLLVQPPKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O2/c1-4-9-11(13)10(16(5-2)15-9)6-14-7-12(3,18)8-17/h14,17-18H,4-8H2,1-3H3.
What are the key properties of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol?
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol has a molecular weight of 275.78 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66186716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).