1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide

C13H20ClN3O2S — CID 111597052

IUPAC1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(CCCl)c(C)c1C(=O)NCC1(O)CCSC1
InChIInChI=1S/C13H20ClN3O2S/c1-9-11(10(2)17(16-9)5-4-14)12(18)15-7-13(19)3-6-20-8-13/h19H,3-8H2,1-2H3,(H,15,18)
InChIKeyKCFWYCOUUDQCJM-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.34
Rot. Bonds5

About 1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide

1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 111597052) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID111597052
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(CCCl)c(C)c1C(=O)NCC1(O)CCSC1
InChIInChI=1S/C13H20ClN3O2S/c1-9-11(10(2)17(16-9)5-4-14)12(18)15-7-13(19)3-6-20-8-13/h19H,3-8H2,1-2H3,(H,15,18)
InChIKeyKCFWYCOUUDQCJM-UHFFFAOYSA-N
XLogP1.34
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 79039754
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114757924
N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 111597045
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide
CID 111596832
N-(2-amino-2-ethylbutyl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide
CID 119643471
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 111597138
N-[(3-hydroxythiolan-3-yl)methyl]thiadiazole-5-carboxamide
CID 166208940
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide
CID 111596929
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide (CID 111597052) is 1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(CCCl)c(C)c1C(=O)NCC1(O)CCSC1.
What is the InChIKey of 1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is KCFWYCOUUDQCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-9-11(10(2)17(16-9)5-4-14)12(18)15-7-13(19)3-6-20-8-13/h19H,3-8H2,1-2H3,(H,15,18).
What are the key properties of 1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 317.84 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 111597052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).