3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline

C16H16ClN3O — CID 43758634

IUPAC3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2[nH]ncc2CNc2cccc(Cl)c2C)o1
InChIInChI=1S/C16H16ClN3O/c1-10-6-7-15(21-10)16-12(9-19-20-16)8-18-14-5-3-4-13(17)11(14)2/h3-7,9,18H,8H2,1-2H3,(H,19,20)
InChIKeyAIWCVOJUYNIXJV-UHFFFAOYSA-N
MW301.78 g/mol
LogP4.55
Rot. Bonds4

About 3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline

3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 43758634) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
PubChem CID43758634
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2[nH]ncc2CNc2cccc(Cl)c2C)o1
InChIInChI=1S/C16H16ClN3O/c1-10-6-7-15(21-10)16-12(9-19-20-16)8-18-14-5-3-4-13(17)11(14)2/h3-7,9,18H,8H2,1-2H3,(H,19,20)
InChIKeyAIWCVOJUYNIXJV-UHFFFAOYSA-N
XLogP4.55
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid
CID 167947679
2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
CID 43774028
3,5-dichloro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
CID 43760366
2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]but-3-yn-2-amine
CID 63997715
2,4,4-trimethyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]pentan-2-amine
CID 43788231
3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
CID 63333019
N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]butan-2-amine
CID 43756376
2-(hydroxymethyl)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]propane-1,3-diol
CID 107850384
1-(4-fluorophenyl)-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]methanamine
CID 43433346
2-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]acetic acid
CID 43774244
2-methyl-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol
CID 63680783
2,2-dimethyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]propanenitrile
CID 104587090

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline (CID 43758634) is 3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline is Cc1ccc(-c2[nH]ncc2CNc2cccc(Cl)c2C)o1.
What is the InChIKey of 3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is AIWCVOJUYNIXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-10-6-7-15(21-10)16-12(9-19-20-16)8-18-14-5-3-4-13(17)11(14)2/h3-7,9,18H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 301.78 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 43758634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).