N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide

C21H26N6O — CID 168886476

IUPACN-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N(C)[C@@H]1CCC[C@](C)(c2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIInChI=1S/C21H26N6O/c1-5-19(28)26(4)16-7-6-9-21(2,11-16)20-18-8-10-22-27(18)14-17(24-20)15-12-23-25(3)13-15/h5,8,10,12-14,16H,1,6-7,9,11H2,2-4H3/t16-,21+/m1/s1
InChIKeyVDTMAXCGMUVZBB-IERDGZPVSA-N
MW378.48 g/mol
LogP2.97
Rot. Bonds4

About N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide

N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide (PubChem CID 168886476) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide
PubChem CID168886476
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N(C)[C@@H]1CCC[C@](C)(c2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIInChI=1S/C21H26N6O/c1-5-19(28)26(4)16-7-6-9-21(2,11-16)20-18-8-10-22-27(18)14-17(24-20)15-12-23-25(3)13-15/h5,8,10,12-14,16H,1,6-7,9,11H2,2-4H3/t16-,21+/m1/s1
InChIKeyVDTMAXCGMUVZBB-IERDGZPVSA-N
XLogP2.97
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
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 N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide (CID 168886476) is N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide is C=CC(=O)N(C)[C@@H]1CCC[C@](C)(c2nc(-c3cnn(C)c3)cn3nccc23)C1.
What is the InChIKey of N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide?
The InChIKey is VDTMAXCGMUVZBB-IERDGZPVSA-N. The full InChI is InChI=1S/C21H26N6O/c1-5-19(28)26(4)16-7-6-9-21(2,11-16)20-18-8-10-22-27(18)14-17(24-20)15-12-23-25(3)13-15/h5,8,10,12-14,16H,1,6-7,9,11H2,2-4H3/t16-,21+/m1/s1.
What are the key properties of N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide?
N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide has a molecular weight of 378.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,3S)-3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 168886476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).