(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide

C20H22ClN5OS — CID 56585718

IUPAC(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)NCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C20H22ClN5OS/c1-13(2)11-26-20(21)16(14(3)25-26)4-5-18(27)23-10-19-24-17(12-28-19)15-6-8-22-9-7-15/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)/b5-4+
InChIKeyWRMGCKYAGRZVOJ-SNAWJCMRSA-N
MW415.95 g/mol
LogP4.35
Rot. Bonds7

About (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide (PubChem CID 56585718) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
PubChem CID56585718
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)NCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C20H22ClN5OS/c1-13(2)11-26-20(21)16(14(3)25-26)4-5-18(27)23-10-19-24-17(12-28-19)15-6-8-22-9-7-15/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)/b5-4+
InChIKeyWRMGCKYAGRZVOJ-SNAWJCMRSA-N
XLogP4.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide (CID 56585718) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)NCc1nc(-c2ccncc2)cs1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The InChIKey is WRMGCKYAGRZVOJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-13(2)11-26-20(21)16(14(3)25-26)4-5-18(27)23-10-19-24-17(12-28-19)15-6-8-22-9-7-15/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)/b5-4+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide has a molecular weight of 415.95 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 56585718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).