N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C22H15N5O4S — CID 55758358

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H15N5O4S/c28-21(14-11-24-26(13-14)15-5-7-16(8-6-15)27(29)30)23-12-17-9-10-19(31-17)22-25-18-3-1-2-4-20(18)32-22/h1-11,13H,12H2,(H,23,28)
InChIKeyVTVZZGJQHHTNDO-UHFFFAOYSA-N
MW445.46 g/mol
LogP4.58
Rot. Bonds6

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55758358) has the molecular formula C22H15N5O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55758358
Molecular FormulaC22H15N5O4S
Molecular Weight445.46 g/mol
Exact Mass445.08
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H15N5O4S/c28-21(14-11-24-26(13-14)15-5-7-16(8-6-15)27(29)30)23-12-17-9-10-19(31-17)22-25-18-3-1-2-4-20(18)32-22/h1-11,13H,12H2,(H,23,28)
InChIKeyVTVZZGJQHHTNDO-UHFFFAOYSA-N
XLogP4.58
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.58
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-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 46464152
N-(1,3-benzothiazol-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 24543290
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 55773919
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(cyclopropanecarbonylamino)benzamide
CID 24586252
N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 9014926
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47057548
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55758919
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 46455964
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46464153
N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55702555

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55758358) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is O=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is VTVZZGJQHHTNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4S/c28-21(14-11-24-26(13-14)15-5-7-16(8-6-15)27(29)30)23-12-17-9-10-19(31-17)22-25-18-3-1-2-4-20(18)32-22/h1-11,13H,12H2,(H,23,28).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55758358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).