5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

C18H19ClN4O3S — CID 42095138

IUPAC5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(OCc2cc(C(=O)N(C)[C@@H](C)c3nccs3)n[nH]2)c(Cl)c1
InChIInChI=1S/C18H19ClN4O3S/c1-11(17-20-6-7-27-17)23(2)18(24)15-8-12(21-22-15)10-26-16-5-4-13(25-3)9-14(16)19/h4-9,11H,10H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyGINBNYCZNOTZEW-NSHDSACASA-N
MW406.90 g/mol
LogP3.94
Rot. Bonds7

About 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 42095138) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
PubChem CID42095138
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(OCc2cc(C(=O)N(C)[C@@H](C)c3nccs3)n[nH]2)c(Cl)c1
InChIInChI=1S/C18H19ClN4O3S/c1-11(17-20-6-7-27-17)23(2)18(24)15-8-12(21-22-15)10-26-16-5-4-13(25-3)9-14(16)19/h4-9,11H,10H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyGINBNYCZNOTZEW-NSHDSACASA-N
XLogP3.94
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide (CID 42095138) is 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide is COc1ccc(OCc2cc(C(=O)N(C)[C@@H](C)c3nccs3)n[nH]2)c(Cl)c1.
What is the InChIKey of 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide?
The InChIKey is GINBNYCZNOTZEW-NSHDSACASA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-11(17-20-6-7-27-17)23(2)18(24)15-8-12(21-22-15)10-26-16-5-4-13(25-3)9-14(16)19/h4-9,11H,10H2,1-3H3,(H,21,22)/t11-/m0/s1.
What are the key properties of 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide?
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 406.90 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 42095138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).