(3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid

C18H18ClN3O2S — CID 97342518

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NCc1cnn(Cc2ccccc2Cl)c1)c1ccsc1
InChIInChI=1S/C18H18ClN3O2S/c19-16-4-2-1-3-14(16)11-22-10-13(9-21-22)8-20-17(7-18(23)24)15-5-6-25-12-15/h1-6,9-10,12,17,20H,7-8,11H2,(H,23,24)/t17-/m0/s1
InChIKeyDRWXDKMEOBSTTG-KRWDZBQOSA-N
MW375.88 g/mol
LogP3.95
Rot. Bonds8

About (3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid (PubChem CID 97342518) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid
PubChem CID97342518
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NCc1cnn(Cc2ccccc2Cl)c1)c1ccsc1
InChIInChI=1S/C18H18ClN3O2S/c19-16-4-2-1-3-14(16)11-22-10-13(9-21-22)8-20-17(7-18(23)24)15-5-6-25-12-15/h1-6,9-10,12,17,20H,7-8,11H2,(H,23,24)/t17-/m0/s1
InChIKeyDRWXDKMEOBSTTG-KRWDZBQOSA-N
XLogP3.95
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 60699444
2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol
CID 111440398
(3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid
CID 99779430
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927
(3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99796637
N-(2-amino-2-oxo-1-phenylethyl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 51315406
3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 63276635
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 34380199
3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 106936202
3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid
CID 167768142

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid (CID 97342518) is (3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid is O=C(O)C[C@H](NCc1cnn(Cc2ccccc2Cl)c1)c1ccsc1.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid?
The InChIKey is DRWXDKMEOBSTTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c19-16-4-2-1-3-14(16)11-22-10-13(9-21-22)8-20-17(7-18(23)24)15-5-6-25-12-15/h1-6,9-10,12,17,20H,7-8,11H2,(H,23,24)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid has a molecular weight of 375.88 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 97342518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).