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

C12H16ClN3S — CID 81408386

IUPAC(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine
SMILESCc1nn(C)c(CN[C@H](C)c2cccs2)c1Cl
InChIInChI=1S/C12H16ClN3S/c1-8(11-5-4-6-17-11)14-7-10-12(13)9(2)15-16(10)3/h4-6,8,14H,7H2,1-3H3/t8-/m1/s1
InChIKeySOXVHCWDYPDHQU-MRVPVSSYSA-N
MW269.80 g/mol
LogP3.29
Rot. Bonds4

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

(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 81408386) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is (1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine
PubChem CID81408386
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine
SMILESCc1nn(C)c(CN[C@H](C)c2cccs2)c1Cl
InChIInChI=1S/C12H16ClN3S/c1-8(11-5-4-6-17-11)14-7-10-12(13)9(2)15-16(10)3/h4-6,8,14H,7H2,1-3H3/t8-/m1/s1
InChIKeySOXVHCWDYPDHQU-MRVPVSSYSA-N
XLogP3.29
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81378218
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 81352561
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347811
(1R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81408199
(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81409230
(1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398244
N-[(2-methyltetrazol-5-yl)methyl]-1-thiophen-2-ylethanamine
CID 107042155
(1R)-N-[(2-methylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81399075
N,N,1-trimethyl-3-propan-2-yl-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]pyrazol-5-amine
CID 94823190
N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 43770268
(1R)-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398569
(1S)-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398305

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine (CID 81408386) is (1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine is Cc1nn(C)c(CN[C@H](C)c2cccs2)c1Cl.
What is the InChIKey of (1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is SOXVHCWDYPDHQU-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-8(11-5-4-6-17-11)14-7-10-12(13)9(2)15-16(10)3/h4-6,8,14H,7H2,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine?
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 269.80 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 81408386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).