N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine

C16H29N3S — CID 105154970

IUPACN-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine
SMILESCCNC(Cc1ccn(C(C)C)n1)CC1CCSCC1
InChIInChI=1S/C16H29N3S/c1-4-17-16(11-14-6-9-20-10-7-14)12-15-5-8-19(18-15)13(2)3/h5,8,13-14,16-17H,4,6-7,9-12H2,1-3H3
InChIKeyAOZQSGLCSZYORC-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.52
Rot. Bonds7

About N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine

N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine (PubChem CID 105154970) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine
PubChem CID105154970
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC NameN-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine
SMILESCCNC(Cc1ccn(C(C)C)n1)CC1CCSCC1
InChIInChI=1S/C16H29N3S/c1-4-17-16(11-14-6-9-20-10-7-14)12-15-5-8-19(18-15)13(2)3/h5,8,13-14,16-17H,4,6-7,9-12H2,1-3H3
InChIKeyAOZQSGLCSZYORC-UHFFFAOYSA-N
XLogP3.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-N-ethyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876237
1-(1-cyclopentylpyrazol-3-yl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105157056
1-cyclopropyl-N-ethyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64772039
N-ethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 105154886
N-ethyl-5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-amine
CID 79953927
2-(1-propan-2-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanol
CID 105103437
1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine
CID 105155729
1-(1-propan-2-ylpyrazol-3-yl)-N-propylpentan-2-amine
CID 64771198
N-methyl-1-(4-propan-2-ylcyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 65424963
1-(1,3-benzothiazol-2-yl)-N-ethyl-3-(thian-4-yl)propan-2-amine
CID 105169791
N-ethyl-4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64771858
N-[1-(3-methylcyclopentyl)-2-(1-propan-2-ylpyrazol-3-yl)ethyl]propan-1-amine
CID 65412777

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine?
The IUPAC name of N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine (CID 105154970) is N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine is CCNC(Cc1ccn(C(C)C)n1)CC1CCSCC1.
What is the InChIKey of N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine?
The InChIKey is AOZQSGLCSZYORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-4-17-16(11-14-6-9-20-10-7-14)12-15-5-8-19(18-15)13(2)3/h5,8,13-14,16-17H,4,6-7,9-12H2,1-3H3.
What are the key properties of N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine?
N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine has a molecular weight of 295.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105154970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).