N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C28H25N5O3 — CID 53311527

IUPACN-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESC=CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C28H25N5O3/c1-2-16-30-28(36)25(34)24(19-20-10-5-3-6-11-20)31-27(35)22-14-9-17-29-26(22)33-18-15-23(32-33)21-12-7-4-8-13-21/h2-15,17-18,24H,1,16,19H2,(H,30,36)(H,31,35)
InChIKeyQEVPOOPEEABMQQ-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.15
Rot. Bonds10

About N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 53311527) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID53311527
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC NameN-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESC=CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C28H25N5O3/c1-2-16-30-28(36)25(34)24(19-20-10-5-3-6-11-20)31-27(35)22-14-9-17-29-26(22)33-18-15-23(32-33)21-12-7-4-8-13-21/h2-15,17-18,24H,1,16,19H2,(H,30,36)(H,31,35)
InChIKeyQEVPOOPEEABMQQ-UHFFFAOYSA-N
XLogP3.15
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 53311527) is N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is C=CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is QEVPOOPEEABMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-2-16-30-28(36)25(34)24(19-20-10-5-3-6-11-20)31-27(35)22-14-9-17-29-26(22)33-18-15-23(32-33)21-12-7-4-8-13-21/h2-15,17-18,24H,1,16,19H2,(H,30,36)(H,31,35).
What are the key properties of N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dioxo-1-phenyl-4-(prop-2-enylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 53311527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).