2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride

C12H12ClFN4 — CID 146194960

IUPAC2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(F)ccc1Cn1cc(CN)cn1
InChIInChI=1S/C12H11FN4.ClH/c13-12-2-1-10(11(3-12)5-15)8-17-7-9(4-14)6-16-17;/h1-3,6-7H,4,8,14H2;1H
InChIKeyHCPGITXIJOBUDA-UHFFFAOYSA-N
MW266.71 g/mol
LogP1.82
Rot. Bonds3

About 2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride

2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride (PubChem CID 146194960) has the molecular formula C12H12ClFN4 and a molecular weight of 266.71 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride
PubChem CID146194960
Molecular FormulaC12H12ClFN4
Molecular Weight266.71 g/mol
Exact Mass266.07
IUPAC Name2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(F)ccc1Cn1cc(CN)cn1
InChIInChI=1S/C12H11FN4.ClH/c13-12-2-1-10(11(3-12)5-15)8-17-7-9(4-14)6-16-17;/h1-3,6-7H,4,8,14H2;1H
InChIKeyHCPGITXIJOBUDA-UHFFFAOYSA-N
XLogP1.82
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride?
The IUPAC name of 2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride (CID 146194960) is 2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride is Cl.N#Cc1cc(F)ccc1Cn1cc(CN)cn1.
What is the InChIKey of 2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride?
The InChIKey is HCPGITXIJOBUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4.ClH/c13-12-2-1-10(11(3-12)5-15)8-17-7-9(4-14)6-16-17;/h1-3,6-7H,4,8,14H2;1H.
What are the key properties of 2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride?
2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride has a molecular weight of 266.71 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 146194960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).