N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine

C14H19BrClN3S — CID 114652806

IUPACN-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C14H19BrClN3S/c1-4-5-17-13(12-6-10(15)8-20-12)14-11(16)7-18-19(14)9(2)3/h6-9,13,17H,4-5H2,1-3H3
InChIKeyUKMAHZGUEAJGPR-UHFFFAOYSA-N
MW376.75 g/mol
LogP5.03
Rot. Bonds6

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

N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine (PubChem CID 114652806) has the molecular formula C14H19BrClN3S and a molecular weight of 376.75 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
PubChem CID114652806
Molecular FormulaC14H19BrClN3S
Molecular Weight376.75 g/mol
Exact Mass375.02
IUPAC NameN-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C14H19BrClN3S/c1-4-5-17-13(12-6-10(15)8-20-12)14-11(16)7-18-19(14)9(2)3/h6-9,13,17H,4-5H2,1-3H3
InChIKeyUKMAHZGUEAJGPR-UHFFFAOYSA-N
XLogP5.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.75
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine with MolForge

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Related Compounds

[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105222643
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 105041706
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine
CID 114646362
N-[(4-chloro-1-propylpyrazol-5-yl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 105042627
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-propylpentan-1-amine
CID 114657470
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660608
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3,3-dimethyl-N-propylbutan-1-amine
CID 114651928
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 114653705
N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105041578
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646986
N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
CID 79697203
N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64990264

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine (CID 114652806) is N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)cs1)c1c(Cl)cnn1C(C)C.
What is the InChIKey of N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine?
The InChIKey is UKMAHZGUEAJGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN3S/c1-4-5-17-13(12-6-10(15)8-20-12)14-11(16)7-18-19(14)9(2)3/h6-9,13,17H,4-5H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine?
N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine has a molecular weight of 376.75 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 114652806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).