2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide

C12H13Cl2N3O2S — CID 111458654

IUPAC2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide
SMILESCn1cc(C(C)(O)CNC(=O)c2cc(Cl)sc2Cl)cn1
InChIInChI=1S/C12H13Cl2N3O2S/c1-12(19,7-4-16-17(2)5-7)6-15-11(18)8-3-9(13)20-10(8)14/h3-5,19H,6H2,1-2H3,(H,15,18)
InChIKeyBKNXVAASXKOSQC-UHFFFAOYSA-N
MW334.23 g/mol
LogP2.43
Rot. Bonds4

About 2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide

2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide (PubChem CID 111458654) has the molecular formula C12H13Cl2N3O2S and a molecular weight of 334.23 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide
PubChem CID111458654
Molecular FormulaC12H13Cl2N3O2S
Molecular Weight334.23 g/mol
Exact Mass333.01
IUPAC Name2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide
SMILESCn1cc(C(C)(O)CNC(=O)c2cc(Cl)sc2Cl)cn1
InChIInChI=1S/C12H13Cl2N3O2S/c1-12(19,7-4-16-17(2)5-7)6-15-11(18)8-3-9(13)20-10(8)14/h3-5,19H,6H2,1-2H3,(H,15,18)
InChIKeyBKNXVAASXKOSQC-UHFFFAOYSA-N
XLogP2.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
5-fluoro-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111664836
5-ethyl-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458419
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,3-dimethylbenzamide
CID 111458743
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111519861
N-(2-amino-2-methylpropyl)-2,5-dichlorothiophene-3-carboxamide
CID 103807484
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111458582
4-bromo-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458599
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide
CID 111458736
2,5-dichloro-N-(2,3-dihydroxy-2-methylpropyl)thiophene-3-carboxamide
CID 107963443
tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
CID 71967740

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide (CID 111458654) is 2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide is Cn1cc(C(C)(O)CNC(=O)c2cc(Cl)sc2Cl)cn1.
What is the InChIKey of 2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide?
The InChIKey is BKNXVAASXKOSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2S/c1-12(19,7-4-16-17(2)5-7)6-15-11(18)8-3-9(13)20-10(8)14/h3-5,19H,6H2,1-2H3,(H,15,18).
What are the key properties of 2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide?
2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide has a molecular weight of 334.23 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide is sourced from PubChem (CID 111458654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).