4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate

C16H15N4O5- — CID 7353542

IUPAC4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate
SMILESO=C([O-])CCCn1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C16H16N4O5/c21-15(7-6-12-3-1-4-14(9-12)20(24)25)18-13-10-17-19(11-13)8-2-5-16(22)23/h1,3-4,6-7,9-11H,2,5,8H2,(H,18,21)(H,22,23)/p-1/b7-6+
InChIKeyIOILEJMZAZIPHQ-VOTSOKGWSA-M
MW343.32 g/mol
LogP0.97
Rot. Bonds8

About 4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate

4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate (PubChem CID 7353542) has the molecular formula C16H15N4O5- and a molecular weight of 343.32 g/mol. Its IUPAC name is 4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate.

Molecular Properties

Compound Name4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate
PubChem CID7353542
Molecular FormulaC16H15N4O5-
Molecular Weight343.32 g/mol
Exact Mass343.10
IUPAC Name4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate
SMILESO=C([O-])CCCn1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C16H16N4O5/c21-15(7-6-12-3-1-4-14(9-12)20(24)25)18-13-10-17-19(11-13)8-2-5-16(22)23/h1,3-4,6-7,9-11H,2,5,8H2,(H,18,21)(H,22,23)/p-1/b7-6+
InChIKeyIOILEJMZAZIPHQ-VOTSOKGWSA-M
XLogP0.97
TPSA130.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 19395743
(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19397607
(E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19346298
4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate
CID 7309764
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate?
The IUPAC name of 4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate (CID 7353542) is 4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate.
What is the SMILES notation for 4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate?
The canonical SMILES for 4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate is O=C([O-])CCCn1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate?
The InChIKey is IOILEJMZAZIPHQ-VOTSOKGWSA-M. The full InChI is InChI=1S/C16H16N4O5/c21-15(7-6-12-3-1-4-14(9-12)20(24)25)18-13-10-17-19(11-13)8-2-5-16(22)23/h1,3-4,6-7,9-11H,2,5,8H2,(H,18,21)(H,22,23)/p-1/b7-6+.
What are the key properties of 4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate?
4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate has a molecular weight of 343.32 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate is sourced from PubChem (CID 7353542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).