(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide

C22H29ClN4O — CID 55979775

IUPAC(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)NCc1ccccc1N1CCCC1
InChIInChI=1S/C22H29ClN4O/c1-16(2)15-27-22(23)19(17(3)25-27)10-11-21(28)24-14-18-8-4-5-9-20(18)26-12-6-7-13-26/h4-5,8-11,16H,6-7,12-15H2,1-3H3,(H,24,28)/b11-10+
InChIKeyAPBLOQFIRJBNFC-ZHACJKMWSA-N
MW400.95 g/mol
LogP4.43
Rot. Bonds7

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

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 55979775) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
PubChem CID55979775
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)NCc1ccccc1N1CCCC1
InChIInChI=1S/C22H29ClN4O/c1-16(2)15-27-22(23)19(17(3)25-27)10-11-21(28)24-14-18-8-4-5-9-20(18)26-12-6-7-13-26/h4-5,8-11,16H,6-7,12-15H2,1-3H3,(H,24,28)/b11-10+
InChIKeyAPBLOQFIRJBNFC-ZHACJKMWSA-N
XLogP4.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 76879853
N-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 78769816
(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 46512367
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
CID 111486473
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]cyclohexanecarbohydrazide
CID 9327216
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370114
(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
methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate
CID 76859674
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 29218478
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)prop-2-enamide
CID 55603922

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide (CID 55979775) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)NCc1ccccc1N1CCCC1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
The InChIKey is APBLOQFIRJBNFC-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-16(2)15-27-22(23)19(17(3)25-27)10-11-21(28)24-14-18-8-4-5-9-20(18)26-12-6-7-13-26/h4-5,8-11,16H,6-7,12-15H2,1-3H3,(H,24,28)/b11-10+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide has a molecular weight of 400.95 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 55979775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).