3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine

C21H23N5O5S — CID 17402532

IUPAC3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine
SMILESCc1nn(-c2ccccc2)c(C)c1Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O5S/c1-15-21(16(2)25(23-15)17-6-4-3-5-7-17)22-19-9-8-18(14-20(19)26(27)28)32(29,30)24-10-12-31-13-11-24/h3-9,14,22H,10-13H2,1-2H3
InChIKeyRXAWQDQXRUJSSL-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.16
Rot. Bonds6

About 3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine

3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine (PubChem CID 17402532) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine.

Molecular Properties

Compound Name3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine
PubChem CID17402532
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine
SMILESCc1nn(-c2ccccc2)c(C)c1Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O5S/c1-15-21(16(2)25(23-15)17-6-4-3-5-7-17)22-19-9-8-18(14-20(19)26(27)28)32(29,30)24-10-12-31-13-11-24/h3-9,14,22H,10-13H2,1-2H3
InChIKeyRXAWQDQXRUJSSL-UHFFFAOYSA-N
XLogP3.16
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
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CID 2867352
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4789989
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
CID 46683945
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 7420245
4-morpholin-4-ylsulfonyl-2-nitro-N-[1-(4-phenylphenyl)ethylideneamino]aniline
CID 3954704
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 19684923
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 29108272

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine?
The IUPAC name of 3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine (CID 17402532) is 3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine.
What is the SMILES notation for 3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine?
The canonical SMILES for 3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine is Cc1nn(-c2ccccc2)c(C)c1Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine?
The InChIKey is RXAWQDQXRUJSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-15-21(16(2)25(23-15)17-6-4-3-5-7-17)22-19-9-8-18(14-20(19)26(27)28)32(29,30)24-10-12-31-13-11-24/h3-9,14,22H,10-13H2,1-2H3.
What are the key properties of 3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine?
3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine has a molecular weight of 457.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine is sourced from PubChem (CID 17402532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).