N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine

C16H24ClN3S — CID 104989613

IUPACN-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccn(C(C)CC)n1)c1ccc(Cl)s1
InChIInChI=1S/C16H24ClN3S/c1-4-9-18-14(15-6-7-16(17)21-15)11-13-8-10-20(19-13)12(3)5-2/h6-8,10,12,14,18H,4-5,9,11H2,1-3H3
InChIKeyJOVJQMCAFBFFBG-UHFFFAOYSA-N
MW325.91 g/mol
LogP4.85
Rot. Bonds8

About N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine

N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 104989613) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
PubChem CID104989613
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC NameN-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccn(C(C)CC)n1)c1ccc(Cl)s1
InChIInChI=1S/C16H24ClN3S/c1-4-9-18-14(15-6-7-16(17)21-15)11-13-8-10-20(19-13)12(3)5-2/h6-8,10,12,14,18H,4-5,9,11H2,1-3H3
InChIKeyJOVJQMCAFBFFBG-UHFFFAOYSA-N
XLogP4.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312710
1-(1-butan-2-ylpyrazol-3-yl)-N-propylpentan-2-amine
CID 64778795
1-(1-butan-2-ylpyrazol-3-yl)-4-methyl-N-propylpentan-2-amine
CID 64777222
1-(1-butan-2-ylpyrazol-3-yl)-3,3-dimethyl-N-propylbutan-2-amine
CID 64777425
3-(1-butan-2-ylpyrazol-3-yl)-2-methyl-N-propylpropan-1-amine
CID 64779069
2-(1-butan-2-ylpyrazol-3-yl)-1-(4,5-dimethylthiophen-2-yl)-N-ethylethanamine
CID 104989694
1-(1-butan-2-ylpyrazol-3-yl)-3-methyl-N-propylhexan-2-amine
CID 104989878
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-chlorophenyl)-N-ethylethanamine
CID 64785505
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 83139603
1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 64800287
1-(1-butan-2-ylpyrazol-3-yl)-3-methoxy-N-propylhexan-2-amine
CID 116719573
1-(1-butan-2-ylpyrazol-3-yl)-3-(1,3-dioxolan-2-yl)-N-propylpropan-2-amine
CID 103546820

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine (CID 104989613) is N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccn(C(C)CC)n1)c1ccc(Cl)s1.
What is the InChIKey of N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is JOVJQMCAFBFFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c1-4-9-18-14(15-6-7-16(17)21-15)11-13-8-10-20(19-13)12(3)5-2/h6-8,10,12,14,18H,4-5,9,11H2,1-3H3.
What are the key properties of N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 325.91 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104989613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).