(E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C18H25N5O — CID 94801450

IUPAC(E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)N[C@H]2CCCc3c2cnn3C(C)(C)C)cn1
InChIInChI=1S/C18H25N5O/c1-18(2,3)23-16-7-5-6-15(14(16)11-20-23)21-17(24)9-8-13-10-19-22(4)12-13/h8-12,15H,5-7H2,1-4H3,(H,21,24)/b9-8+/t15-/m0/s1
InChIKeyDZDUMKCDAYVTNU-HVHJFMEUSA-N
MW327.43 g/mol
LogP2.58
Rot. Bonds3

About (E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 94801450) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID94801450
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)N[C@H]2CCCc3c2cnn3C(C)(C)C)cn1
InChIInChI=1S/C18H25N5O/c1-18(2,3)23-16-7-5-6-15(14(16)11-20-23)21-17(24)9-8-13-10-19-22(4)12-13/h8-12,15H,5-7H2,1-4H3,(H,21,24)/b9-8+/t15-/m0/s1
InChIKeyDZDUMKCDAYVTNU-HVHJFMEUSA-N
XLogP2.58
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 94802478
(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide
CID 110470220
2-[acetyl(methyl)amino]-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94669068
2-[acetyl(methyl)amino]-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94669069
(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 104927951
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-[cyclohexyl(methyl)amino]acetamide
CID 94380801
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide
CID 94669043
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 124742117
4-[[[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]benzamide
CID 95762906
(2S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 94663931
N-(1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 56731356
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 95384960

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 94801450) is (E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)N[C@H]2CCCc3c2cnn3C(C)(C)C)cn1.
What is the InChIKey of (E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is DZDUMKCDAYVTNU-HVHJFMEUSA-N. The full InChI is InChI=1S/C18H25N5O/c1-18(2,3)23-16-7-5-6-15(14(16)11-20-23)21-17(24)9-8-13-10-19-22(4)12-13/h8-12,15H,5-7H2,1-4H3,(H,21,24)/b9-8+/t15-/m0/s1.
What are the key properties of (E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 327.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 94801450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).