(1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine

C17H18ClN3S — CID 97244104

IUPAC(1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
SMILESCc1c(CN[C@@H](c2ccc(Cl)cc2)c2ccsc2)cnn1C
InChIInChI=1S/C17H18ClN3S/c1-12-15(10-20-21(12)2)9-19-17(14-7-8-22-11-14)13-3-5-16(18)6-4-13/h3-8,10-11,17,19H,9H2,1-2H3/t17-/m0/s1
InChIKeyUEECPTACWWYHTO-KRWDZBQOSA-N
MW331.87 g/mol
LogP4.32
Rot. Bonds5

About (1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine

(1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine (PubChem CID 97244104) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
PubChem CID97244104
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC Name(1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
SMILESCc1c(CN[C@@H](c2ccc(Cl)cc2)c2ccsc2)cnn1C
InChIInChI=1S/C17H18ClN3S/c1-12-15(10-20-21(12)2)9-19-17(14-7-8-22-11-14)13-3-5-16(18)6-4-13/h3-8,10-11,17,19H,9H2,1-2H3/t17-/m0/s1
InChIKeyUEECPTACWWYHTO-KRWDZBQOSA-N
XLogP4.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine
CID 79579433
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 71968624
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626535
(1S)-1-(3-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 81372486
N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 60579990
(1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398244
1-[(1,5-dimethylpyrazol-4-yl)methylamino]ethanol
CID 155693973
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 79578972
(2R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butan-2-amine
CID 93459109
N-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]ethanamine
CID 43492782
N-[(4-chlorophenyl)-thiophen-3-ylmethyl]methanesulfonamide
CID 47389490
(1R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
CID 97108445

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine (CID 97244104) is (1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine is Cc1c(CN[C@@H](c2ccc(Cl)cc2)c2ccsc2)cnn1C.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine?
The InChIKey is UEECPTACWWYHTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18ClN3S/c1-12-15(10-20-21(12)2)9-19-17(14-7-8-22-11-14)13-3-5-16(18)6-4-13/h3-8,10-11,17,19H,9H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine?
(1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine has a molecular weight of 331.87 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 97244104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).