1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride

C9H12ClN3O3S — CID 82911791

IUPAC1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride
SMILESO=C(Cn1cc(S(=O)(=O)Cl)cn1)NCC1CC1
InChIInChI=1S/C9H12ClN3O3S/c10-17(15,16)8-4-12-13(5-8)6-9(14)11-3-7-1-2-7/h4-5,7H,1-3,6H2,(H,11,14)
InChIKeyYPJZZIKBRSERAF-UHFFFAOYSA-N
MW277.73 g/mol
LogP0.34
Rot. Bonds5

About 1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride

1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride (PubChem CID 82911791) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride
PubChem CID82911791
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Name1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride
SMILESO=C(Cn1cc(S(=O)(=O)Cl)cn1)NCC1CC1
InChIInChI=1S/C9H12ClN3O3S/c10-17(15,16)8-4-12-13(5-8)6-9(14)11-3-7-1-2-7/h4-5,7H,1-3,6H2,(H,11,14)
InChIKeyYPJZZIKBRSERAF-UHFFFAOYSA-N
XLogP0.34
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride (CID 82911791) is 1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride is O=C(Cn1cc(S(=O)(=O)Cl)cn1)NCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride?
The InChIKey is YPJZZIKBRSERAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3S/c10-17(15,16)8-4-12-13(5-8)6-9(14)11-3-7-1-2-7/h4-5,7H,1-3,6H2,(H,11,14).
What are the key properties of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride?
1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride has a molecular weight of 277.73 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82911791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).