methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate

C18H25N5O3 — CID 102562954

IUPACmethyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCC(C)Cn2cccn2)c(N(C)C)c1
InChIInChI=1S/C18H25N5O3/c1-13(12-23-9-5-8-20-23)11-19-18(25)21-15-7-6-14(17(24)26-4)10-16(15)22(2)3/h5-10,13H,11-12H2,1-4H3,(H2,19,21,25)
InChIKeyZSEADXHHNNAHAV-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.19
Rot. Bonds7

About methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate

methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate (PubChem CID 102562954) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate
PubChem CID102562954
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Namemethyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCC(C)Cn2cccn2)c(N(C)C)c1
InChIInChI=1S/C18H25N5O3/c1-13(12-23-9-5-8-20-23)11-19-18(25)21-15-7-6-14(17(24)26-4)10-16(15)22(2)3/h5-10,13H,11-12H2,1-4H3,(H2,19,21,25)
InChIKeyZSEADXHHNNAHAV-UHFFFAOYSA-N
XLogP2.19
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate?
The IUPAC name of methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate (CID 102562954) is methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NCC(C)Cn2cccn2)c(N(C)C)c1.
What is the InChIKey of methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate?
The InChIKey is ZSEADXHHNNAHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-13(12-23-9-5-8-20-23)11-19-18(25)21-15-7-6-14(17(24)26-4)10-16(15)22(2)3/h5-10,13H,11-12H2,1-4H3,(H2,19,21,25).
What are the key properties of methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate?
methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate has a molecular weight of 359.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate is sourced from PubChem (CID 102562954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).