1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride

C10H13ClN4O5S — CID 82911838

IUPAC1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride
SMILESO=C(Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1)NC1CCCC1
InChIInChI=1S/C10H13ClN4O5S/c11-21(19,20)8-5-14(13-10(8)15(17)18)6-9(16)12-7-3-1-2-4-7/h5,7H,1-4,6H2,(H,12,16)
InChIKeyFTOYCTDNZVIWID-UHFFFAOYSA-N
MW336.76 g/mol
LogP0.78
Rot. Bonds5

About 1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride

1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 82911838) has the molecular formula C10H13ClN4O5S and a molecular weight of 336.76 g/mol. Its IUPAC name is 1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride
PubChem CID82911838
Molecular FormulaC10H13ClN4O5S
Molecular Weight336.76 g/mol
Exact Mass336.03
IUPAC Name1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride
SMILESO=C(Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1)NC1CCCC1
InChIInChI=1S/C10H13ClN4O5S/c11-21(19,20)8-5-14(13-10(8)15(17)18)6-9(16)12-7-3-1-2-4-7/h5,7H,1-4,6H2,(H,12,16)
InChIKeyFTOYCTDNZVIWID-UHFFFAOYSA-N
XLogP0.78
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride (CID 82911838) is 1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride is O=C(Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1)NC1CCCC1.
What is the InChIKey of 1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is FTOYCTDNZVIWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O5S/c11-21(19,20)8-5-14(13-10(8)15(17)18)6-9(16)12-7-3-1-2-4-7/h5,7H,1-4,6H2,(H,12,16).
What are the key properties of 1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride?
1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 336.76 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentylamino)-2-oxoethyl]-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82911838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).