[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone

C21H22ClN3O3S — CID 133081355

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C2CCOCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C21H22ClN3O3S/c1-27-18-5-3-2-4-16(18)21(26)25-20(23-13-15-6-7-19(22)29-15)12-17(24-25)14-8-10-28-11-9-14/h2-7,12,14,23H,8-11,13H2,1H3
InChIKeyZCMYSYJWDJLIJN-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.80
Rot. Bonds6

About [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone

[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 133081355) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID133081355
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C2CCOCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C21H22ClN3O3S/c1-27-18-5-3-2-4-16(18)21(26)25-20(23-13-15-6-7-19(22)29-15)12-17(24-25)14-8-10-28-11-9-14/h2-7,12,14,23H,8-11,13H2,1H3
InChIKeyZCMYSYJWDJLIJN-UHFFFAOYSA-N
XLogP4.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone (CID 133081355) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(C2CCOCC2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is ZCMYSYJWDJLIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-27-18-5-3-2-4-16(18)21(26)25-20(23-13-15-6-7-19(22)29-15)12-17(24-25)14-8-10-28-11-9-14/h2-7,12,14,23H,8-11,13H2,1H3.
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 431.95 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 133081355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).