ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate

C19H17F3N6O4 — CID 67455755

IUPACethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(-n2ccc(C(F)(F)F)n2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C19H17F3N6O4/c1-2-32-18(29)26(11-12-6-4-3-5-7-12)13-10-15(24-17(23)16(13)28(30)31)27-9-8-14(25-27)19(20,21)22/h3-10H,2,11H2,1H3,(H2,23,24)
InChIKeySMHNULRHXGTQHQ-UHFFFAOYSA-N
MW450.38 g/mol
LogP3.94
Rot. Bonds6

About ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate

ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate (PubChem CID 67455755) has the molecular formula C19H17F3N6O4 and a molecular weight of 450.38 g/mol. Its IUPAC name is ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate
PubChem CID67455755
Molecular FormulaC19H17F3N6O4
Molecular Weight450.38 g/mol
Exact Mass450.13
IUPAC Nameethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(-n2ccc(C(F)(F)F)n2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C19H17F3N6O4/c1-2-32-18(29)26(11-12-6-4-3-5-7-12)13-10-15(24-17(23)16(13)28(30)31)27-9-8-14(25-27)19(20,21)22/h3-10H,2,11H2,1H3,(H2,23,24)
InChIKeySMHNULRHXGTQHQ-UHFFFAOYSA-N
XLogP3.94
TPSA129.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate?
The IUPAC name of ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate (CID 67455755) is ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate.
What is the SMILES notation for ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate?
The canonical SMILES for ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate is CCOC(=O)N(Cc1ccccc1)c1cc(-n2ccc(C(F)(F)F)n2)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate?
The InChIKey is SMHNULRHXGTQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O4/c1-2-32-18(29)26(11-12-6-4-3-5-7-12)13-10-15(24-17(23)16(13)28(30)31)27-9-8-14(25-27)19(20,21)22/h3-10H,2,11H2,1H3,(H2,23,24).
What are the key properties of ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate?
ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate has a molecular weight of 450.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]-N-benzylcarbamate is sourced from PubChem (CID 67455755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).