[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone

C21H24ClN4O2S+ — CID 152888843

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C2CC[NH2+]CC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C21H23ClN4O2S/c1-28-18-5-3-2-4-16(18)21(27)26-20(24-13-15-6-7-19(22)29-15)12-17(25-26)14-8-10-23-11-9-14/h2-7,12,14,23-24H,8-11,13H2,1H3/p+1
InChIKeyUDAWIVJQBNORMT-UHFFFAOYSA-O
MW431.97 g/mol
LogP3.35
Rot. Bonds6

About [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone

[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 152888843) has the molecular formula C21H24ClN4O2S+ and a molecular weight of 431.97 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID152888843
Molecular FormulaC21H24ClN4O2S+
Molecular Weight431.97 g/mol
Exact Mass431.13
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C2CC[NH2+]CC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C21H23ClN4O2S/c1-28-18-5-3-2-4-16(18)21(27)26-20(24-13-15-6-7-19(22)29-15)12-17(25-26)14-8-10-23-11-9-14/h2-7,12,14,23-24H,8-11,13H2,1H3/p+1
InChIKeyUDAWIVJQBNORMT-UHFFFAOYSA-O
XLogP3.35
TPSA72.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxolan-2-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 122508911
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 71543778
5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile
CID 137002537
[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 161445353
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one
CID 133081228
1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one
CID 133081108
tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159913767
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 164945153
tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate
CID 71544097
2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid
CID 154029289
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride
CID 122508976
[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 133081417

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone (CID 152888843) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(C2CC[NH2+]CC2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is UDAWIVJQBNORMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN4O2S/c1-28-18-5-3-2-4-16(18)21(27)26-20(24-13-15-6-7-19(22)29-15)12-17(25-26)14-8-10-23-11-9-14/h2-7,12,14,23-24H,8-11,13H2,1H3/p+1.
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 431.97 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 152888843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).