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

C15H13ClFN3O — CID 43774028

IUPAC2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2[nH]ncc2CNc2ccc(F)cc2Cl)o1
InChIInChI=1S/C15H13ClFN3O/c1-9-2-5-14(21-9)15-10(8-19-20-15)7-18-13-4-3-11(17)6-12(13)16/h2-6,8,18H,7H2,1H3,(H,19,20)
InChIKeyXNFNBQOBCQTXBA-UHFFFAOYSA-N
MW305.74 g/mol
LogP4.38
Rot. Bonds4

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

2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 43774028) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
PubChem CID43774028
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC Name2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2[nH]ncc2CNc2ccc(F)cc2Cl)o1
InChIInChI=1S/C15H13ClFN3O/c1-9-2-5-14(21-9)15-10(8-19-20-15)7-18-13-4-3-11(17)6-12(13)16/h2-6,8,18H,7H2,1H3,(H,19,20)
InChIKeyXNFNBQOBCQTXBA-UHFFFAOYSA-N
XLogP4.38
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
CID 43758634
3,5-dichloro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
CID 43760366
1-(4-fluorophenyl)-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]methanamine
CID 43433346
3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
CID 63333019
2,4,4-trimethyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]pentan-2-amine
CID 43788231
2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid
CID 167947679
2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]but-3-yn-2-amine
CID 63997715
2,2-dimethoxy-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 60817298
2-(hydroxymethyl)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]propane-1,3-diol
CID 107850384
N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]butan-2-amine
CID 43756376
2-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]acetic acid
CID 43774244
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 2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline (CID 43774028) is 2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline is Cc1ccc(-c2[nH]ncc2CNc2ccc(F)cc2Cl)o1.
What is the InChIKey of 2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is XNFNBQOBCQTXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O/c1-9-2-5-14(21-9)15-10(8-19-20-15)7-18-13-4-3-11(17)6-12(13)16/h2-6,8,18H,7H2,1H3,(H,19,20).
What are the key properties of 2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 305.74 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 43774028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).