1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine

C14H21ClN4 — CID 79104694

IUPAC1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine
SMILESCCC(N)c1ccn(Cc2c(Cl)c(C)nn2CC)c1
InChIInChI=1S/C14H21ClN4/c1-4-12(16)11-6-7-18(8-11)9-13-14(15)10(3)17-19(13)5-2/h6-8,12H,4-5,9,16H2,1-3H3
InChIKeyJHSYMYHNIUZRLD-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.12
Rot. Bonds5

About 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine

1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine (PubChem CID 79104694) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine
PubChem CID79104694
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine
SMILESCCC(N)c1ccn(Cc2c(Cl)c(C)nn2CC)c1
InChIInChI=1S/C14H21ClN4/c1-4-12(16)11-6-7-18(8-11)9-13-14(15)10(3)17-19(13)5-2/h6-8,12H,4-5,9,16H2,1-3H3
InChIKeyJHSYMYHNIUZRLD-UHFFFAOYSA-N
XLogP3.12
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanamine
CID 79103080
3-amino-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-4-one
CID 82990835
[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]methanol
CID 66399745
(1S)-1-[4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-1-amine
CID 79025747
1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227837
1-[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-ol
CID 79105296
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491483
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105314
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105136
[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
CID 79098652
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104615
1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-ethylethanamine
CID 79109001

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine?
The IUPAC name of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine (CID 79104694) is 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine?
The canonical SMILES for 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine is CCC(N)c1ccn(Cc2c(Cl)c(C)nn2CC)c1.
What is the InChIKey of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine?
The InChIKey is JHSYMYHNIUZRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-4-12(16)11-6-7-18(8-11)9-13-14(15)10(3)17-19(13)5-2/h6-8,12H,4-5,9,16H2,1-3H3.
What are the key properties of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine?
1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine has a molecular weight of 280.80 g/mol, XLogP of 3.12, 5 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-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79104694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).