1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine

C16H25ClN4 — CID 79109001

IUPAC1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine
SMILESCCNC(C)c1ccn(Cc2c(Cl)c(CC)nn2CC)c1
InChIInChI=1S/C16H25ClN4/c1-5-14-16(17)15(21(7-3)19-14)11-20-9-8-13(10-20)12(4)18-6-2/h8-10,12,18H,5-7,11H2,1-4H3
InChIKeyAQGPDMARFZSRPX-UHFFFAOYSA-N
MW308.86 g/mol
LogP3.64
Rot. Bonds7

About 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine

1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine (PubChem CID 79109001) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine
PubChem CID79109001
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine
SMILESCCNC(C)c1ccn(Cc2c(Cl)c(CC)nn2CC)c1
InChIInChI=1S/C16H25ClN4/c1-5-14-16(17)15(21(7-3)19-14)11-20-9-8-13(10-20)12(4)18-6-2/h8-10,12,18H,5-7,11H2,1-4H3
InChIKeyAQGPDMARFZSRPX-UHFFFAOYSA-N
XLogP3.64
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine (CID 79109001) is 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine is CCNC(C)c1ccn(Cc2c(Cl)c(CC)nn2CC)c1.
What is the InChIKey of 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine?
The InChIKey is AQGPDMARFZSRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-5-14-16(17)15(21(7-3)19-14)11-20-9-8-13(10-20)12(4)18-6-2/h8-10,12,18H,5-7,11H2,1-4H3.
What are the key properties of 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine?
1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine has a molecular weight of 308.86 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine is sourced from PubChem (CID 79109001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).