ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate

C20H26N4O3 — CID 48565791

IUPACethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)NC1CCCc2c1cnn2C)c1ccccc1
InChIInChI=1S/C20H26N4O3/c1-3-27-19(25)12-17(14-8-5-4-6-9-14)23-20(26)22-16-10-7-11-18-15(16)13-21-24(18)2/h4-6,8-9,13,16-17H,3,7,10-12H2,1-2H3,(H2,22,23,26)
InChIKeyLKAAHRYWVQGZKE-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.79
Rot. Bonds6

About ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate

ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate (PubChem CID 48565791) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate
PubChem CID48565791
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nameethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)NC1CCCc2c1cnn2C)c1ccccc1
InChIInChI=1S/C20H26N4O3/c1-3-27-19(25)12-17(14-8-5-4-6-9-14)23-20(26)22-16-10-7-11-18-15(16)13-21-24(18)2/h4-6,8-9,13,16-17H,3,7,10-12H2,1-2H3,(H2,22,23,26)
InChIKeyLKAAHRYWVQGZKE-UHFFFAOYSA-N
XLogP2.79
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

1-[(1R)-2-methoxy-1-(5-methylfuran-2-yl)ethyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 97071249
1-[(1R)-2-methoxy-1-(5-methylfuran-2-yl)ethyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 97071251
(2S)-2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylpropanamide
CID 119293122
1-(1-benzylpiperidin-4-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 42956437
1-[2-(2-methylphenoxy)ethyl]-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 51089236
3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid
CID 43727793
2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzamide
CID 61213666
3-amino-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 62669622
(2R)-2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide;hydrochloride
CID 119293132
(2R)-2-methyl-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenylpentanamide
CID 97258746
(2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 119956668
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate (CID 48565791) is ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)NC1CCCc2c1cnn2C)c1ccccc1.
What is the InChIKey of ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate?
The InChIKey is LKAAHRYWVQGZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-3-27-19(25)12-17(14-8-5-4-6-9-14)23-20(26)22-16-10-7-11-18-15(16)13-21-24(18)2/h4-6,8-9,13,16-17H,3,7,10-12H2,1-2H3,(H2,22,23,26).
What are the key properties of ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate?
ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate has a molecular weight of 370.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 48565791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).