N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline

C14H17BrClN3O — CID 107621471

IUPACN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline
SMILESCCc1nn(C)c(CNc2ccc(Cl)c(OC)c2)c1Br
InChIInChI=1S/C14H17BrClN3O/c1-4-11-14(15)12(19(2)18-11)8-17-9-5-6-10(16)13(7-9)20-3/h5-7,17H,4,8H2,1-3H3
InChIKeyPPNXFYQYAKNOHX-UHFFFAOYSA-N
MW358.67 g/mol
LogP4.02
Rot. Bonds5

About N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline (PubChem CID 107621471) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline
PubChem CID107621471
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline
SMILESCCc1nn(C)c(CNc2ccc(Cl)c(OC)c2)c1Br
InChIInChI=1S/C14H17BrClN3O/c1-4-11-14(15)12(19(2)18-11)8-17-9-5-6-10(16)13(7-9)20-3/h5-7,17H,4,8H2,1-3H3
InChIKeyPPNXFYQYAKNOHX-UHFFFAOYSA-N
XLogP4.02
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline
CID 103478941
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 107268146
4-chloro-3-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 107621623
4-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3-ethyl-1-methylpyrazole
CID 79406350
4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline
CID 107621337
N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline
CID 107621235
4-chloro-3-methoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 107272151
4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-methoxyaniline
CID 107266062
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
4-chloro-3-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107621318
4-chloro-N-(furan-3-ylmethyl)-3-methoxyaniline
CID 107268066
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760409

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline?
The IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline (CID 107621471) is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline.
What is the SMILES notation for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline?
The canonical SMILES for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline is CCc1nn(C)c(CNc2ccc(Cl)c(OC)c2)c1Br.
What is the InChIKey of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline?
The InChIKey is PPNXFYQYAKNOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c1-4-11-14(15)12(19(2)18-11)8-17-9-5-6-10(16)13(7-9)20-3/h5-7,17H,4,8H2,1-3H3.
What are the key properties of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline?
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline has a molecular weight of 358.67 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline is sourced from PubChem (CID 107621471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).