sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine

C21H31N6NaO2 — CID 159933425

IUPACsodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine
SMILESC=CC#N.CCO.CC[O-].Cc1cccnc1.NC1=NN(c2cccnc2)CC1.[Na+]
InChIInChI=1S/C8H10N4.C6H7N.C3H3N.C2H6O.C2H5O.Na/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;1-6-3-2-4-7-5-6;1-2-3-4;2*1-2-3;/h1-2,4,6H,3,5H2,(H2,9,11);2-5H,1H3;2H,1H2;3H,2H2,1H3;2H2,1H3;/q;;;;-1;+1
InChIKeyNZXWJOCNAVUOIZ-UHFFFAOYSA-N
MW422.51 g/mol
LogP-0.98
Rot. Bonds1

About sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine

sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine (PubChem CID 159933425) has the molecular formula C21H31N6NaO2 and a molecular weight of 422.51 g/mol. Its IUPAC name is sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine.

Molecular Properties

Compound Namesodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine
PubChem CID159933425
Molecular FormulaC21H31N6NaO2
Molecular Weight422.51 g/mol
Exact Mass422.24
IUPAC Namesodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine
SMILESC=CC#N.CCO.CC[O-].Cc1cccnc1.NC1=NN(c2cccnc2)CC1.[Na+]
InChIInChI=1S/C8H10N4.C6H7N.C3H3N.C2H6O.C2H5O.Na/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;1-6-3-2-4-7-5-6;1-2-3-4;2*1-2-3;/h1-2,4,6H,3,5H2,(H2,9,11);2-5H,1H3;2H,1H2;3H,2H2,1H3;2H2,1H3;/q;;;;-1;+1
InChIKeyNZXWJOCNAVUOIZ-UHFFFAOYSA-N
XLogP-0.98
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;pyridin-3-ylmethanamine;1-pyridin-3-ylpyrazol-3-amine
CID 158731420
(4,6-Dimethyl-3-pyridinyl)methanamine;ethanol;5-isocyano-2,4-dimethylpyridine;methanamine
CID 160210040
sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;3-methylpyridine;1-pyridin-3-ylpyrazol-3-amine
CID 161120434
(3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol
CID 163991353
2-[4-[[1-(Pyridin-3-ylmethyl)piperidin-4-yl]amino]pyrazol-1-yl]ethanol
CID 109987648

Frequently Asked Questions

What is the IUPAC name of sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine?
The IUPAC name of sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine (CID 159933425) is sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine.
What is the SMILES notation for sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine?
The canonical SMILES for sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine is C=CC#N.CCO.CC[O-].Cc1cccnc1.NC1=NN(c2cccnc2)CC1.[Na+].
What is the InChIKey of sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine?
The InChIKey is NZXWJOCNAVUOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4.C6H7N.C3H3N.C2H6O.C2H5O.Na/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;1-6-3-2-4-7-5-6;1-2-3-4;2*1-2-3;/h1-2,4,6H,3,5H2,(H2,9,11);2-5H,1H3;2H,1H2;3H,2H2,1H3;2H2,1H3;/q;;;;-1;+1.
What are the key properties of sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine?
sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine has a molecular weight of 422.51 g/mol, XLogP of -0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethanol;ethanolate;3-methylpyridine;prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine is sourced from PubChem (CID 159933425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).