methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate

C10H13N3O2 — CID 170464268

IUPACmethyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate
SMILESCNCCC#Cc1cn[nH]c1C(=O)OC
InChIInChI=1S/C10H13N3O2/c1-11-6-4-3-5-8-7-12-13-9(8)10(14)15-2/h7,11H,4,6H2,1-2H3,(H,12,13)
InChIKeyZIUIORSGVZFQCO-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.16
Rot. Bonds3

About methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate

methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate (PubChem CID 170464268) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate
PubChem CID170464268
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate
SMILESCNCCC#Cc1cn[nH]c1C(=O)OC
InChIInChI=1S/C10H13N3O2/c1-11-6-4-3-5-8-7-12-13-9(8)10(14)15-2/h7,11H,4,6H2,1-2H3,(H,12,13)
InChIKeyZIUIORSGVZFQCO-UHFFFAOYSA-N
XLogP0.16
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate
CID 169484983
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349
methyl 5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170464733
methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
CID 70096824
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464952
N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine
CID 170465040
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
methyl 4-but-1-ynyl-1H-indazole-7-carboxylate
CID 166161913
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464706
3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate (CID 170464268) is methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate is CNCCC#Cc1cn[nH]c1C(=O)OC.
What is the InChIKey of methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate?
The InChIKey is ZIUIORSGVZFQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-11-6-4-3-5-8-7-12-13-9(8)10(14)15-2/h7,11H,4,6H2,1-2H3,(H,12,13).
What are the key properties of methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate?
methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 170464268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).