lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate

C7H5LiN2O2 — CID 134691004

IUPAClithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate
SMILESCn1ccc(C#CC(=O)[O-])n1.[Li+]
InChIInChI=1S/C7H6N2O2.Li/c1-9-5-4-6(8-9)2-3-7(10)11;/h4-5H,1H3,(H,10,11);/q;+1/p-1
InChIKeyNFTCJNZROXWAGW-UHFFFAOYSA-M
MW156.07 g/mol
LogP-4.47
Rot. Bonds

About lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate

lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate (PubChem CID 134691004) has the molecular formula C7H5LiN2O2 and a molecular weight of 156.07 g/mol. Its IUPAC name is lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate.

Molecular Properties

Compound Namelithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate
PubChem CID134691004
Molecular FormulaC7H5LiN2O2
Molecular Weight156.07 g/mol
Exact Mass156.05
IUPAC Namelithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate
SMILESCn1ccc(C#CC(=O)[O-])n1.[Li+]
InChIInChI=1S/C7H6N2O2.Li/c1-9-5-4-6(8-9)2-3-7(10)11;/h4-5H,1H3,(H,10,11);/q;+1/p-1
InChIKeyNFTCJNZROXWAGW-UHFFFAOYSA-M
XLogP-4.47
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.07
LogP ≤ 5-4.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Methyl-1H-pyrazol-1-yl)propanoic acid
CID 814994
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 2060883
2-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanoic acid
CID 3137773
3-(3-methyl-1H-pyrazol-1-yl)propanoic acid
CID 776840
(5-methyl-1H-pyrazol-1-yl)acetic acid
CID 7018400
3-ethynyl-1-methyl-1H-pyrazole
CID 12298391
3-Ethynyl-1,2-dimethylpyrazol-1-ium
CID 123662699
methyl 3-(3-methyl-1H-pyrazol-1-yl)propanoate
CID 786247
2-(3-methyl-1H-pyrazol-1-yl)acetic acid
CID 5012329
5-ethynyl-1-methyl-1H-pyrazole
CID 12383778
1-ethyl-5-ethynyl-1H-pyrazole
CID 63975915
2-(3-methyl-1H-pyrazol-1-yl)acetic acid hydrochloride
CID 119057094

Frequently Asked Questions

What is the IUPAC name of lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate?
The IUPAC name of lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate (CID 134691004) is lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate.
What is the SMILES notation for lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate?
The canonical SMILES for lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate is Cn1ccc(C#CC(=O)[O-])n1.[Li+].
What is the InChIKey of lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate?
The InChIKey is NFTCJNZROXWAGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O2.Li/c1-9-5-4-6(8-9)2-3-7(10)11;/h4-5H,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate?
lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate has a molecular weight of 156.07 g/mol, XLogP of -4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(1-methylpyrazol-3-yl)prop-2-ynoate is sourced from PubChem (CID 134691004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).