5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide

C17H23N5O5S — CID 55914121

IUPAC5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)Cc1cc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C17H23N5O5S/c1-11(2)8-12-9-15(21-20-12)17(23)19-7-6-18-14-5-4-13(28(3,26)27)10-16(14)22(24)25/h4-5,9-11,18H,6-8H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyPYMLRHLYNSHVDU-UHFFFAOYSA-N
MW409.47 g/mol
LogP1.76
Rot. Bonds9

About 5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide

5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 55914121) has the molecular formula C17H23N5O5S and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
PubChem CID55914121
Molecular FormulaC17H23N5O5S
Molecular Weight409.47 g/mol
Exact Mass409.14
IUPAC Name5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)Cc1cc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C17H23N5O5S/c1-11(2)8-12-9-15(21-20-12)17(23)19-7-6-18-14-5-4-13(28(3,26)27)10-16(14)22(24)25/h4-5,9-11,18H,6-8H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyPYMLRHLYNSHVDU-UHFFFAOYSA-N
XLogP1.76
TPSA147.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119694581
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CID 46637814
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 18286310
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
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CID 24517094
2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036586
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
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2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide
CID 39983871
2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide (CID 55914121) is 5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide is CC(C)Cc1cc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide?
The InChIKey is PYMLRHLYNSHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5S/c1-11(2)8-12-9-15(21-20-12)17(23)19-7-6-18-14-5-4-13(28(3,26)27)10-16(14)22(24)25/h4-5,9-11,18H,6-8H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of 5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide?
5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 55914121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).