N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine

C14H21ClN4O — CID 66402832

IUPACN-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccn1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C14H21ClN4O/c1-11-14(15)13(18(2)17-11)10-19-7-4-5-12(19)9-16-6-8-20-3/h4-5,7,16H,6,8-10H2,1-3H3
InChIKeyHQRKEJVTOXLASX-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.97
Rot. Bonds7

About N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine

N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine (PubChem CID 66402832) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
PubChem CID66402832
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC NameN-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccn1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C14H21ClN4O/c1-11-14(15)13(18(2)17-11)10-19-7-4-5-12(19)9-16-6-8-20-3/h4-5,7,16H,6,8-10H2,1-3H3
InChIKeyHQRKEJVTOXLASX-UHFFFAOYSA-N
XLogP1.97
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66401466
N-[[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66402830
N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720449
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66403138
2-methoxy-N-[[1-[2-(2-methoxyethoxy)ethyl]pyrrol-2-yl]methyl]ethanamine
CID 66401871
N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66401868
N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66403032
N-[[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66403219
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine
CID 79101753
3-[2-[(2-methoxyethylamino)methyl]pyrrol-1-yl]propanamide
CID 66402058
2-methoxy-N-[[1-(phenylmethoxymethyl)pyrrol-2-yl]methyl]ethanamine
CID 102940113
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
CID 66402797

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine (CID 66402832) is N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine is COCCNCc1cccn1Cc1c(Cl)c(C)nn1C.
What is the InChIKey of N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is HQRKEJVTOXLASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-11-14(15)13(18(2)17-11)10-19-7-4-5-12(19)9-16-6-8-20-3/h4-5,7,16H,6,8-10H2,1-3H3.
What are the key properties of N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine?
N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 296.80 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66402832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).