(3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride

C8H17Cl2N3 — CID 17163618

IUPAC(3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride
SMILESCC(C)(C)c1cc(CN)[nH]n1.Cl.Cl
InChIInChI=1S/C8H15N3.2ClH/c1-8(2,3)7-4-6(5-9)10-11-7;;/h4H,5,9H2,1-3H3,(H,10,11);2*1H
InChIKeyNNOYDUGWKCIURJ-UHFFFAOYSA-N
MW226.15 g/mol
LogP2.01
Rot. Bonds1

About (3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride

(3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride (PubChem CID 17163618) has the molecular formula C8H17Cl2N3 and a molecular weight of 226.15 g/mol. Its IUPAC name is (3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride.

Molecular Properties

Compound Name(3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride
PubChem CID17163618
Molecular FormulaC8H17Cl2N3
Molecular Weight226.15 g/mol
Exact Mass225.08
IUPAC Name(3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride
SMILESCC(C)(C)c1cc(CN)[nH]n1.Cl.Cl
InChIInChI=1S/C8H15N3.2ClH/c1-8(2,3)7-4-6(5-9)10-11-7;;/h4H,5,9H2,1-3H3,(H,10,11);2*1H
InChIKeyNNOYDUGWKCIURJ-UHFFFAOYSA-N
XLogP2.01
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride?
The IUPAC name of (3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride (CID 17163618) is (3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride.
What is the SMILES notation for (3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride?
The canonical SMILES for (3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride is CC(C)(C)c1cc(CN)[nH]n1.Cl.Cl.
What is the InChIKey of (3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride?
The InChIKey is NNOYDUGWKCIURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3.2ClH/c1-8(2,3)7-4-6(5-9)10-11-7;;/h4H,5,9H2,1-3H3,(H,10,11);2*1H.
What are the key properties of (3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride?
(3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride has a molecular weight of 226.15 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1H-pyrazol-5-yl)methanamine;dihydrochloride is sourced from PubChem (CID 17163618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).