N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine

C15H18Cl3N3 — CID 105041732

IUPACN-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1Cl)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C15H18Cl3N3/c1-4-19-14(11-7-10(16)5-6-12(11)17)15-13(18)8-20-21(15)9(2)3/h5-9,14,19H,4H2,1-3H3
InChIKeyYZYINSCHWMBYCP-UHFFFAOYSA-N
MW346.69 g/mol
LogP5.12
Rot. Bonds5

About N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine

N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine (PubChem CID 105041732) has the molecular formula C15H18Cl3N3 and a molecular weight of 346.69 g/mol. Its IUPAC name is N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
PubChem CID105041732
Molecular FormulaC15H18Cl3N3
Molecular Weight346.69 g/mol
Exact Mass345.06
IUPAC NameN-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1Cl)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C15H18Cl3N3/c1-4-19-14(11-7-10(16)5-6-12(11)17)15-13(18)8-20-21(15)9(2)3/h5-9,14,19H,4H2,1-3H3
InChIKeyYZYINSCHWMBYCP-UHFFFAOYSA-N
XLogP5.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.69
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 105041814
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114659073
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-ethylphenyl)methyl]ethanamine
CID 105041822
N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105041578
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 105041624
N-[bis(2,5-dichlorophenyl)methyl]ethanamine
CID 43493009
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methanamine
CID 105041781
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 114658411
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114651120
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methyl]ethanamine
CID 105040874
N-[(4-bromo-1-propylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 105041314
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660608

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine (CID 105041732) is N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine is CCNC(c1cc(Cl)ccc1Cl)c1c(Cl)cnn1C(C)C.
What is the InChIKey of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine?
The InChIKey is YZYINSCHWMBYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3N3/c1-4-19-14(11-7-10(16)5-6-12(11)17)15-13(18)8-20-21(15)9(2)3/h5-9,14,19H,4H2,1-3H3.
What are the key properties of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine?
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine has a molecular weight of 346.69 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 105041732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).