(E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide

C22H25N5O — CID 42513151

IUPAC(E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILESCc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)/C=C/c2cnc[nH]2)cc1
InChIInChI=1S/C22H25N5O/c1-15-4-7-17(8-5-15)27-20-11-22(2,3)10-19(18(20)13-25-27)26-21(28)9-6-16-12-23-14-24-16/h4-9,12-14,19H,10-11H2,1-3H3,(H,23,24)(H,26,28)/b9-6+/t19-/m0/s1
InChIKeyVUDCYNKXBPZCHQ-AIADIJKESA-N
MW375.48 g/mol
LogP3.75
Rot. Bonds4

About (E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide

(E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide (PubChem CID 42513151) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide
PubChem CID42513151
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILESCc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)/C=C/c2cnc[nH]2)cc1
InChIInChI=1S/C22H25N5O/c1-15-4-7-17(8-5-15)27-20-11-22(2,3)10-19(18(20)13-25-27)26-21(28)9-6-16-12-23-14-24-16/h4-9,12-14,19H,10-11H2,1-3H3,(H,23,24)(H,26,28)/b9-6+/t19-/m0/s1
InChIKeyVUDCYNKXBPZCHQ-AIADIJKESA-N
XLogP3.75
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide
CID 42595969
N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide
CID 72935886
1-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-propan-2-ylurea
CID 72900997
1-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-propan-2-ylurea
CID 97138121
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide
CID 102454416
N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 24794171
N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]but-3-enamide
CID 42564878
N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-ethyl-1H-pyrazole-3-carboxamide
CID 97124401
N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 29184538
N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 42244376
2-amino-N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide;hydrochloride
CID 154898809
N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 42287055

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide (CID 42513151) is (E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide is Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)/C=C/c2cnc[nH]2)cc1.
What is the InChIKey of (E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The InChIKey is VUDCYNKXBPZCHQ-AIADIJKESA-N. The full InChI is InChI=1S/C22H25N5O/c1-15-4-7-17(8-5-15)27-20-11-22(2,3)10-19(18(20)13-25-27)26-21(28)9-6-16-12-23-14-24-16/h4-9,12-14,19H,10-11H2,1-3H3,(H,23,24)(H,26,28)/b9-6+/t19-/m0/s1.
What are the key properties of (E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide?
(E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide has a molecular weight of 375.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 42513151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).