N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C25H23N5O3S — CID 3979929

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)Nc2nnc(C3CC3)s2)cc1OC
InChIInChI=1S/C25H23N5O3S/c1-32-20-12-10-17(14-21(20)33-2)23-18(15-30(29-23)19-6-4-3-5-7-19)11-13-22(31)26-25-28-27-24(34-25)16-8-9-16/h3-7,10-16H,8-9H2,1-2H3,(H,26,28,31)
InChIKeyDUNMOHRDPRLQNX-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.94
Rot. Bonds8

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 3979929) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID3979929
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)Nc2nnc(C3CC3)s2)cc1OC
InChIInChI=1S/C25H23N5O3S/c1-32-20-12-10-17(14-21(20)33-2)23-18(15-30(29-23)19-6-4-3-5-7-19)11-13-22(31)26-25-28-27-24(34-25)16-8-9-16/h3-7,10-16H,8-9H2,1-2H3,(H,26,28,31)
InChIKeyDUNMOHRDPRLQNX-UHFFFAOYSA-N
XLogP4.94
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(cyclopropylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 46543381
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4812433
3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783158
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19229102
(E)-N-(1-cyclopropylethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 42942211
N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 55334060
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4033609
(2-oxooxolan-3-yl) 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4826306
[(3S)-2-oxooxolan-3-yl] (Z)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92933856
(E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2338764
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 6163871
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389944

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 3979929) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)Nc2nnc(C3CC3)s2)cc1OC.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is DUNMOHRDPRLQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-32-20-12-10-17(14-21(20)33-2)23-18(15-30(29-23)19-6-4-3-5-7-19)11-13-22(31)26-25-28-27-24(34-25)16-8-9-16/h3-7,10-16H,8-9H2,1-2H3,(H,26,28,31).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 473.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 3979929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).