N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C20H26N6O5 — CID 55836938

IUPACN-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCCN(CC)CCn1cc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cn1
InChIInChI=1S/C20H26N6O5/c1-3-23(4-2)10-11-24-14-15(13-21-24)22-19(27)6-5-9-25-17-8-7-16(26(29)30)12-18(17)31-20(25)28/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,22,27)
InChIKeyUFOOHSFGAYPDRD-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.46
Rot. Bonds11

About N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 55836938) has the molecular formula C20H26N6O5 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID55836938
Molecular FormulaC20H26N6O5
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC NameN-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCCN(CC)CCn1cc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cn1
InChIInChI=1S/C20H26N6O5/c1-3-23(4-2)10-11-24-14-15(13-21-24)22-19(27)6-5-9-25-17-8-7-16(26(29)30)12-18(17)31-20(25)28/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,22,27)
InChIKeyUFOOHSFGAYPDRD-UHFFFAOYSA-N
XLogP2.46
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylbutanamide
CID 22830906
N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 37193877
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825
N-(2,3-dihydro-1H-inden-5-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9047149
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
CID 55537149
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 9043748
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide
CID 60576123
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
CID 171981404
methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate
CID 18103777

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 55836938) is N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is CCN(CC)CCn1cc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cn1.
What is the InChIKey of N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is UFOOHSFGAYPDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O5/c1-3-23(4-2)10-11-24-14-15(13-21-24)22-19(27)6-5-9-25-17-8-7-16(26(29)30)12-18(17)31-20(25)28/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,22,27).
What are the key properties of N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 430.47 g/mol, XLogP of 2.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 55836938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).