N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine

C15H22ClN3S — CID 107557706

IUPACN-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCc1nn(Cc2ccc(CNCC(C)C)s2)c(C)c1Cl
InChIInChI=1S/C15H22ClN3S/c1-10(2)7-17-8-13-5-6-14(20-13)9-19-12(4)15(16)11(3)18-19/h5-6,10,17H,7-9H2,1-4H3
InChIKeyYWVRVORZPITUFU-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.01
Rot. Bonds6

About N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine

N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107557706) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID107557706
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC NameN-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCc1nn(Cc2ccc(CNCC(C)C)s2)c(C)c1Cl
InChIInChI=1S/C15H22ClN3S/c1-10(2)7-17-8-13-5-6-14(20-13)9-19-12(4)15(16)11(3)18-19/h5-6,10,17H,7-9H2,1-4H3
InChIKeyYWVRVORZPITUFU-UHFFFAOYSA-N
XLogP4.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine (CID 107557706) is N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine is Cc1nn(Cc2ccc(CNCC(C)C)s2)c(C)c1Cl.
What is the InChIKey of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is YWVRVORZPITUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S/c1-10(2)7-17-8-13-5-6-14(20-13)9-19-12(4)15(16)11(3)18-19/h5-6,10,17H,7-9H2,1-4H3.
What are the key properties of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 311.88 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107557706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).