pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate

C12H21N3O4S — CID 65382504

IUPACpentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate
SMILESCCCCCOC(=O)c1n[nH]c(C(C)C)c1S(N)(=O)=O
InChIInChI=1S/C12H21N3O4S/c1-4-5-6-7-19-12(16)10-11(20(13,17)18)9(8(2)3)14-15-10/h8H,4-7H2,1-3H3,(H,14,15)(H2,13,17,18)
InChIKeyYZPNRSHTAMSFCT-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.53
Rot. Bonds7

About pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate

pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate (PubChem CID 65382504) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namepentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate
PubChem CID65382504
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Namepentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate
SMILESCCCCCOC(=O)c1n[nH]c(C(C)C)c1S(N)(=O)=O
InChIInChI=1S/C12H21N3O4S/c1-4-5-6-7-19-12(16)10-11(20(13,17)18)9(8(2)3)14-15-10/h8H,4-7H2,1-3H3,(H,14,15)(H2,13,17,18)
InChIKeyYZPNRSHTAMSFCT-UHFFFAOYSA-N
XLogP1.53
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 65374508
butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65396345
4-methylpentyl 5-cyclopropyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65381478
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
CID 20554664
decyl 2-sulfamoylbenzoate
CID 139665617
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 91732266
cyclopentylmethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 66324440
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
copper;6-pentoxycarbonyltriazine-4,5-dicarboxylic acid
CID 175063962
5-ethyl-N-methyl-N-(2-propan-2-yloxyethyl)-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 81063691

Frequently Asked Questions

What is the IUPAC name of pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The IUPAC name of pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate (CID 65382504) is pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate is CCCCCOC(=O)c1n[nH]c(C(C)C)c1S(N)(=O)=O.
What is the InChIKey of pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The InChIKey is YZPNRSHTAMSFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-4-5-6-7-19-12(16)10-11(20(13,17)18)9(8(2)3)14-15-10/h8H,4-7H2,1-3H3,(H,14,15)(H2,13,17,18).
What are the key properties of pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 65382504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).