2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile

C12H13N5O — CID 81305001

IUPAC2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCc2cn[nH]c2N)c1
InChIInChI=1S/C12H13N5O/c1-18-10-3-2-8(5-13)11(4-10)15-6-9-7-16-17-12(9)14/h2-4,7,15H,6H2,1H3,(H3,14,16,17)
InChIKeyANEHBSCRFZZPHM-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.48
Rot. Bonds4

About 2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile

2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile (PubChem CID 81305001) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile
PubChem CID81305001
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCc2cn[nH]c2N)c1
InChIInChI=1S/C12H13N5O/c1-18-10-3-2-8(5-13)11(4-10)15-6-9-7-16-17-12(9)14/h2-4,7,15H,6H2,1H3,(H3,14,16,17)
InChIKeyANEHBSCRFZZPHM-UHFFFAOYSA-N
XLogP1.48
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile (CID 81305001) is 2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NCc2cn[nH]c2N)c1.
What is the InChIKey of 2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile?
The InChIKey is ANEHBSCRFZZPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-18-10-3-2-8(5-13)11(4-10)15-6-9-7-16-17-12(9)14/h2-4,7,15H,6H2,1H3,(H3,14,16,17).
What are the key properties of 2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile?
2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile is sourced from PubChem (CID 81305001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).