N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline

C14H18N4O3 — CID 66029957

IUPACN-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline
SMILESCCCn1nc(C)c([N+](=O)[O-])c1Oc1ccc(NC)cc1
InChIInChI=1S/C14H18N4O3/c1-4-9-17-14(13(18(19)20)10(2)16-17)21-12-7-5-11(15-3)6-8-12/h5-8,15H,4,9H2,1-3H3
InChIKeyJTHCUIVVDVVZEL-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.34
Rot. Bonds6

About N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline

N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline (PubChem CID 66029957) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline.

Molecular Properties

Compound NameN-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline
PubChem CID66029957
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline
SMILESCCCn1nc(C)c([N+](=O)[O-])c1Oc1ccc(NC)cc1
InChIInChI=1S/C14H18N4O3/c1-4-9-17-14(13(18(19)20)10(2)16-17)21-12-7-5-11(15-3)6-8-12/h5-8,15H,4,9H2,1-3H3
InChIKeyJTHCUIVVDVVZEL-UHFFFAOYSA-N
XLogP3.34
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline?
The IUPAC name of N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline (CID 66029957) is N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline.
What is the SMILES notation for N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline?
The canonical SMILES for N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline is CCCn1nc(C)c([N+](=O)[O-])c1Oc1ccc(NC)cc1.
What is the InChIKey of N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline?
The InChIKey is JTHCUIVVDVVZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-9-17-14(13(18(19)20)10(2)16-17)21-12-7-5-11(15-3)6-8-12/h5-8,15H,4,9H2,1-3H3.
What are the key properties of N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline?
N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline has a molecular weight of 290.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline is sourced from PubChem (CID 66029957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).