N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine

C11H18ClN3S — CID 103062863

IUPACN-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine
SMILESCCc1nn(C)c(CNC2CCSC2)c1Cl
InChIInChI=1S/C11H18ClN3S/c1-3-9-11(12)10(15(2)14-9)6-13-8-4-5-16-7-8/h8,13H,3-7H2,1-2H3
InChIKeyJZXNOONRHONDCU-UHFFFAOYSA-N
MW259.81 g/mol
LogP2.23
Rot. Bonds4

About N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine

N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine (PubChem CID 103062863) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine
PubChem CID103062863
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC NameN-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine
SMILESCCc1nn(C)c(CNC2CCSC2)c1Cl
InChIInChI=1S/C11H18ClN3S/c1-3-9-11(12)10(15(2)14-9)6-13-8-4-5-16-7-8/h8,13H,3-7H2,1-2H3
InChIKeyJZXNOONRHONDCU-UHFFFAOYSA-N
XLogP2.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclopropyl]methyl]cyclopropanamine
CID 66023800
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine
CID 82714391
N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106010533
N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961284
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603768
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiolan-3-amine
CID 115674407
6-methyl-2-[(thiolan-3-ylamino)methyl]pyridin-3-ol
CID 103701607
N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106212329
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylcyclopentan-1-amine
CID 114545716
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine
CID 83036440

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine?
The IUPAC name of N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine (CID 103062863) is N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine is CCc1nn(C)c(CNC2CCSC2)c1Cl.
What is the InChIKey of N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine?
The InChIKey is JZXNOONRHONDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-3-9-11(12)10(15(2)14-9)6-13-8-4-5-16-7-8/h8,13H,3-7H2,1-2H3.
What are the key properties of N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine?
N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine has a molecular weight of 259.81 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 103062863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).