(1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride

C7H11Cl2N3 — CID 86811710

IUPAC(1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride
SMILESC#CCn1cc(CN)cn1.Cl.Cl
InChIInChI=1S/C7H9N3.2ClH/c1-2-3-10-6-7(4-8)5-9-10;;/h1,5-6H,3-4,8H2;2*1H
InChIKeyPEFHTQDTDMCGKX-UHFFFAOYSA-N
MW208.09 g/mol
LogP0.82
Rot. Bonds2

About (1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride

(1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride (PubChem CID 86811710) has the molecular formula C7H11Cl2N3 and a molecular weight of 208.09 g/mol. Its IUPAC name is (1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride.

Molecular Properties

Compound Name(1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride
PubChem CID86811710
Molecular FormulaC7H11Cl2N3
Molecular Weight208.09 g/mol
Exact Mass207.03
IUPAC Name(1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride
SMILESC#CCn1cc(CN)cn1.Cl.Cl
InChIInChI=1S/C7H9N3.2ClH/c1-2-3-10-6-7(4-8)5-9-10;;/h1,5-6H,3-4,8H2;2*1H
InChIKeyPEFHTQDTDMCGKX-UHFFFAOYSA-N
XLogP0.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1-but-3-ynylpyrazol-4-yl)methanamine
CID 63644007
2-amino-3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid
CID 84772644
(1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride
CID 84786429
3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid
CID 84767566
N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride
CID 146094317
2-amino-1-(1-prop-2-ynylpyrazol-4-yl)propan-1-ol
CID 84767898
3-amino-3-(1-prop-2-ynylpyrazol-4-yl)propan-1-ol
CID 84767896
[1-(2-cyclohexylethyl)pyrazol-4-yl]methanamine
CID 146194383
2-[4-(3-aminopropyl)pyrazol-1-yl]acetonitrile
CID 122240562
[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methanamine
CID 146194560
[1-(2-pyridin-4-ylethyl)pyrazol-4-yl]methanamine
CID 63253968
[1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]methanamine
CID 163390202

Frequently Asked Questions

What is the IUPAC name of (1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride?
The IUPAC name of (1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride (CID 86811710) is (1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride.
What is the SMILES notation for (1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride?
The canonical SMILES for (1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride is C#CCn1cc(CN)cn1.Cl.Cl.
What is the InChIKey of (1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride?
The InChIKey is PEFHTQDTDMCGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3.2ClH/c1-2-3-10-6-7(4-8)5-9-10;;/h1,5-6H,3-4,8H2;2*1H.
What are the key properties of (1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride?
(1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride has a molecular weight of 208.09 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride is sourced from PubChem (CID 86811710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).