N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine

C15H19Cl2N3 — CID 105046381

IUPACN-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)ccc1C)c1c(Cl)cnn1C
InChIInChI=1S/C15H19Cl2N3/c1-4-7-18-14(15-13(17)9-19-20(15)3)12-8-11(16)6-5-10(12)2/h5-6,8-9,14,18H,4,7H2,1-3H3
InChIKeyHKSLIFIWQGPKQZ-UHFFFAOYSA-N
MW312.24 g/mol
LogP4.12
Rot. Bonds5

About N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine

N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine (PubChem CID 105046381) has the molecular formula C15H19Cl2N3 and a molecular weight of 312.24 g/mol. Its IUPAC name is N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine
PubChem CID105046381
Molecular FormulaC15H19Cl2N3
Molecular Weight312.24 g/mol
Exact Mass311.10
IUPAC NameN-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)ccc1C)c1c(Cl)cnn1C
InChIInChI=1S/C15H19Cl2N3/c1-4-7-18-14(15-13(17)9-19-20(15)3)12-8-11(16)6-5-10(12)2/h5-6,8-9,14,18H,4,7H2,1-3H3
InChIKeyHKSLIFIWQGPKQZ-UHFFFAOYSA-N
XLogP4.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chloro-1-methylpyrazol-5-yl)-(3-methyl-4-pyridinyl)methyl]propan-1-amine
CID 114659883
N-[(2-chlorofuran-3-yl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 106693217
N-[(4-chloro-1-methylpyrazol-5-yl)-(2-chlorophenyl)methyl]propan-1-amine
CID 114649321
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methyl]ethanamine
CID 105040874
N-[(5-chloro-2-methylphenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 82883365
N-[(4-chloro-1-methylpyrazol-5-yl)-pyridin-4-ylmethyl]propan-1-amine
CID 114647242
N-[(4-chloro-1-methylpyrazol-5-yl)-(6-methyl-2-pyridinyl)methyl]propan-1-amine
CID 114651569
N-[(5-chloro-2-methylphenyl)-(4-ethylphenyl)methyl]propan-1-amine
CID 82871484
N-[(5-chloro-2-methylphenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115854575
N-[(4-chloro-2-fluorophenyl)-(5-chloro-2-methylphenyl)methyl]propan-1-amine
CID 105022481
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
N-[(5-chloro-2-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 105038130

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine (CID 105046381) is N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine is CCCNC(c1cc(Cl)ccc1C)c1c(Cl)cnn1C.
What is the InChIKey of N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The InChIKey is HKSLIFIWQGPKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3/c1-4-7-18-14(15-13(17)9-19-20(15)3)12-8-11(16)6-5-10(12)2/h5-6,8-9,14,18H,4,7H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine?
N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine has a molecular weight of 312.24 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 105046381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).