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

C20H24N6O — CID 177078468

IUPACN-methyl-N-[(1R,3S)-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@H](c2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIInChI=1S/C20H24N6O/c1-4-19(27)25(3)16-7-5-6-14(10-16)20-18-8-9-21-26(18)13-17(23-20)15-11-22-24(2)12-15/h4,8-9,11-14,16H,1,5-7,10H2,2-3H3/t14-,16+/m0/s1
InChIKeyHTWITMYVOGMQKE-GOEBONIOSA-N
MW364.45 g/mol
LogP2.80
Rot. Bonds4

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

N-methyl-N-[(1R,3S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide (PubChem CID 177078468) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is N-methyl-N-[(1R,3S)-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-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide
PubChem CID177078468
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC NameN-methyl-N-[(1R,3S)-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@H](c2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIInChI=1S/C20H24N6O/c1-4-19(27)25(3)16-7-5-6-14(10-16)20-18-8-9-21-26(18)13-17(23-20)15-11-22-24(2)12-15/h4,8-9,11-14,16H,1,5-7,10H2,2-3H3/t14-,16+/m0/s1
InChIKeyHTWITMYVOGMQKE-GOEBONIOSA-N
XLogP2.80
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.80
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-[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-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide (CID 177078468) is N-methyl-N-[(1R,3S)-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-[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-[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@H](c2nc(-c3cnn(C)c3)cn3nccc23)C1.
What is the InChIKey of N-methyl-N-[(1R,3S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide?
The InChIKey is HTWITMYVOGMQKE-GOEBONIOSA-N. The full InChI is InChI=1S/C20H24N6O/c1-4-19(27)25(3)16-7-5-6-14(10-16)20-18-8-9-21-26(18)13-17(23-20)15-11-22-24(2)12-15/h4,8-9,11-14,16H,1,5-7,10H2,2-3H3/t14-,16+/m0/s1.
What are the key properties of N-methyl-N-[(1R,3S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide?
N-methyl-N-[(1R,3S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 2.80, 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-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 177078468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).