methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate

C21H29N3O6 — CID 155271115

IUPACmethyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate
SMILESCOCOc1cc(Nc2cc(C3CCCCC3)[nH]n2)c(C(=O)OC)c(OCOC)c1
InChIInChI=1S/C21H29N3O6/c1-26-12-29-15-9-17(20(21(25)28-3)18(10-15)30-13-27-2)22-19-11-16(23-24-19)14-7-5-4-6-8-14/h9-11,14H,4-8,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyNQMPLKHVIBXQFB-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.95
Rot. Bonds10

About methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate

methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate (PubChem CID 155271115) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate
PubChem CID155271115
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Namemethyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate
SMILESCOCOc1cc(Nc2cc(C3CCCCC3)[nH]n2)c(C(=O)OC)c(OCOC)c1
InChIInChI=1S/C21H29N3O6/c1-26-12-29-15-9-17(20(21(25)28-3)18(10-15)30-13-27-2)22-19-11-16(23-24-19)14-7-5-4-6-8-14/h9-11,14H,4-8,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyNQMPLKHVIBXQFB-UHFFFAOYSA-N
XLogP3.95
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate?
The IUPAC name of methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate (CID 155271115) is methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate.
What is the SMILES notation for methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate?
The canonical SMILES for methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate is COCOc1cc(Nc2cc(C3CCCCC3)[nH]n2)c(C(=O)OC)c(OCOC)c1.
What is the InChIKey of methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate?
The InChIKey is NQMPLKHVIBXQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-26-12-29-15-9-17(20(21(25)28-3)18(10-15)30-13-27-2)22-19-11-16(23-24-19)14-7-5-4-6-8-14/h9-11,14H,4-8,12-13H2,1-3H3,(H2,22,23,24).
What are the key properties of methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate?
methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate has a molecular weight of 419.48 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyclohexyl-1H-pyrazol-3-yl)amino]-4,6-bis(methoxymethoxy)benzoate is sourced from PubChem (CID 155271115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).