N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine

C19H26N4O — CID 45100065

IUPACN-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine
SMILESCc1cc(CNC(C)c2ccco2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C19H26N4O/c1-13(2)23-19(8-9-21-23)22-14(3)11-17(16(22)5)12-20-15(4)18-7-6-10-24-18/h6-11,13,15,20H,12H2,1-5H3
InChIKeyIPMBTYSCXWCSAZ-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.32
Rot. Bonds6

About N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine

N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine (PubChem CID 45100065) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine
PubChem CID45100065
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC NameN-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine
SMILESCc1cc(CNC(C)c2ccco2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C19H26N4O/c1-13(2)23-19(8-9-21-23)22-14(3)11-17(16(22)5)12-20-15(4)18-7-6-10-24-18/h6-11,13,15,20H,12H2,1-5H3
InChIKeyIPMBTYSCXWCSAZ-UHFFFAOYSA-N
XLogP4.32
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine (CID 45100065) is N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine is Cc1cc(CNC(C)c2ccco2)c(C)n1-c1ccnn1C(C)C.
What is the InChIKey of N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is IPMBTYSCXWCSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-13(2)23-19(8-9-21-23)22-14(3)11-17(16(22)5)12-20-15(4)18-7-6-10-24-18/h6-11,13,15,20H,12H2,1-5H3.
What are the key properties of N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine?
N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine has a molecular weight of 326.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 45100065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).