methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate

C12H18N2O2 — CID 71521685

IUPACmethyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate
SMILESCOC(=O)CCCc1n[nH]c2c1CCCC2
InChIInChI=1S/C12H18N2O2/c1-16-12(15)8-4-7-11-9-5-2-3-6-10(9)13-14-11/h2-8H2,1H3,(H,13,14)
InChIKeyZHPWPWBFSINMOZ-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.78
Rot. Bonds4

About methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate

methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate (PubChem CID 71521685) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate
PubChem CID71521685
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate
SMILESCOC(=O)CCCc1n[nH]c2c1CCCC2
InChIInChI=1S/C12H18N2O2/c1-16-12(15)8-4-7-11-9-5-2-3-6-10(9)13-14-11/h2-8H2,1H3,(H,13,14)
InChIKeyZHPWPWBFSINMOZ-UHFFFAOYSA-N
XLogP1.78
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 776058
butyl 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate
CID 1934835
3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
CID 6483899
ethyl 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate
CID 3410253
3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoic acid
CID 23005990
2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 21258059
methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 55279075
3-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 73357524
Ethyl (5s)-4,5,6,7-Tetrahydro-2h-Indazole-5-Carboxylate
CID 86330706
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 71756824
Ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate
CID 71185095
Ethyl (5r)-4,5,6,7-Tetrahydro-1h-Indazole-5-Carboxylate
CID 86330705

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate?
The IUPAC name of methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate (CID 71521685) is methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate.
What is the SMILES notation for methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate?
The canonical SMILES for methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate is COC(=O)CCCc1n[nH]c2c1CCCC2.
What is the InChIKey of methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate?
The InChIKey is ZHPWPWBFSINMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-16-12(15)8-4-7-11-9-5-2-3-6-10(9)13-14-11/h2-8H2,1H3,(H,13,14).
What are the key properties of methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate?
methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate has a molecular weight of 222.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoate is sourced from PubChem (CID 71521685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).