N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide

C20H19N5O5 — CID 6864531

IUPACN-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C20H19N5O5/c1-13-9-16(4-5-18(13)25(27)28)30-12-15-10-14(3-6-19(15)29-2)11-22-24-20(26)17-7-8-21-23-17/h3-11H,12H2,1-2H3,(H,21,23)(H,24,26)/b22-11+
InChIKeyBUIADJDKUDXWKZ-SSDVNMTOSA-N
MW409.40 g/mol
LogP2.98
Rot. Bonds8

About N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide

N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6864531) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6864531
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C20H19N5O5/c1-13-9-16(4-5-18(13)25(27)28)30-12-15-10-14(3-6-19(15)29-2)11-22-24-20(26)17-7-8-21-23-17/h3-11H,12H2,1-2H3,(H,21,23)(H,24,26)/b22-11+
InChIKeyBUIADJDKUDXWKZ-SSDVNMTOSA-N
XLogP2.98
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide (CID 6864531) is N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is BUIADJDKUDXWKZ-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-13-9-16(4-5-18(13)25(27)28)30-12-15-10-14(3-6-19(15)29-2)11-22-24-20(26)17-7-8-21-23-17/h3-11H,12H2,1-2H3,(H,21,23)(H,24,26)/b22-11+.
What are the key properties of N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6864531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).