N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine

C20H17N5O3S — CID 167757390

IUPACN-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-n2ccc(CNc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)cc1
InChIInChI=1S/C20H17N5O3S/c1-28-18-7-5-16(6-8-18)24-10-9-15(23-24)12-21-20-22-19(13-29-20)14-3-2-4-17(11-14)25(26)27/h2-11,13H,12H2,1H3,(H,21,22)
InChIKeyDSKHBSFKWGRGBV-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.52
Rot. Bonds7

About N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine

N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 167757390) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID167757390
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-n2ccc(CNc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)cc1
InChIInChI=1S/C20H17N5O3S/c1-28-18-7-5-16(6-8-18)24-10-9-15(23-24)12-21-20-22-19(13-29-20)14-3-2-4-17(11-14)25(26)27/h2-11,13H,12H2,1H3,(H,21,22)
InChIKeyDSKHBSFKWGRGBV-UHFFFAOYSA-N
XLogP4.52
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.52
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-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-(4-nitrophenoxy)acetamide
CID 60574874
6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
CID 117071543
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3747137
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 142725456
4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110338680
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
2-(4-methoxy-3-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine (CID 167757390) is N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine is COc1ccc(-n2ccc(CNc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)cc1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is DSKHBSFKWGRGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-28-18-7-5-16(6-8-18)24-10-9-15(23-24)12-21-20-22-19(13-29-20)14-3-2-4-17(11-14)25(26)27/h2-11,13H,12H2,1H3,(H,21,22).
What are the key properties of N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 407.46 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 167757390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).