5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile

C16H14N4O — CID 115653945

IUPAC5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNCc2ccc(-c3ccn[nH]3)cc2)o1
InChIInChI=1S/C16H14N4O/c17-9-14-5-6-15(21-14)11-18-10-12-1-3-13(4-2-12)16-7-8-19-20-16/h1-8,18H,10-11H2,(H,19,20)
InChIKeyBBNLYFZKBMJKPE-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.83
Rot. Bonds5

About 5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile

5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile (PubChem CID 115653945) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile
PubChem CID115653945
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNCc2ccc(-c3ccn[nH]3)cc2)o1
InChIInChI=1S/C16H14N4O/c17-9-14-5-6-15(21-14)11-18-10-12-1-3-13(4-2-12)16-7-8-19-20-16/h1-8,18H,10-11H2,(H,19,20)
InChIKeyBBNLYFZKBMJKPE-UHFFFAOYSA-N
XLogP2.83
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 72000226
1-(furan-2-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 6624701
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine
CID 17444462
N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine
CID 42094171
3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-furylmethyl)piperidine
CID 45170713
4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(furan-2-ylmethyl)piperidine
CID 45207089
3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-2-furyl)methyl]piperidine
CID 45251616
N-[(5-Methylfuran-2-YL)methyl]-4-{3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-YL}benzamide
CID 46091719
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
CID 46990508
1-[(5-propyl-2-furyl)methyl]-4-(1H-pyrazol-3-yl)piperidine
CID 77095997
(1S)-N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-methylethanamine
CID 95897694
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine
CID 126456869

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile (CID 115653945) is 5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile is N#Cc1ccc(CNCc2ccc(-c3ccn[nH]3)cc2)o1.
What is the InChIKey of 5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile?
The InChIKey is BBNLYFZKBMJKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-9-14-5-6-15(21-14)11-18-10-12-1-3-13(4-2-12)16-7-8-19-20-16/h1-8,18H,10-11H2,(H,19,20).
What are the key properties of 5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile?
5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile has a molecular weight of 278.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]furan-2-carbonitrile is sourced from PubChem (CID 115653945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).