N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide

C32H33N5O2 — CID 70182608

IUPACN-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide
SMILESCCN(CC)N(c1ccccc1)C1(NC(C)=O)C(=O)N(c2ccc(C)cc2)N=C1c1cccc2ccccc12
InChIInChI=1S/C32H33N5O2/c1-5-35(6-2)37(27-15-8-7-9-16-27)32(33-24(4)38)30(29-18-12-14-25-13-10-11-17-28(25)29)34-36(31(32)39)26-21-19-23(3)20-22-26/h7-22H,5-6H2,1-4H3,(H,33,38)
InChIKeyYSGMVPAKEGVLGI-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.49
Rot. Bonds8

About N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide

N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide (PubChem CID 70182608) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide
PubChem CID70182608
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC NameN-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide
SMILESCCN(CC)N(c1ccccc1)C1(NC(C)=O)C(=O)N(c2ccc(C)cc2)N=C1c1cccc2ccccc12
InChIInChI=1S/C32H33N5O2/c1-5-35(6-2)37(27-15-8-7-9-16-27)32(33-24(4)38)30(29-18-12-14-25-13-10-11-17-28(25)29)34-36(31(32)39)26-21-19-23(3)20-22-26/h7-22H,5-6H2,1-4H3,(H,33,38)
InChIKeyYSGMVPAKEGVLGI-UHFFFAOYSA-N
XLogP5.49
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide?
The IUPAC name of N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide (CID 70182608) is N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide.
What is the SMILES notation for N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide?
The canonical SMILES for N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide is CCN(CC)N(c1ccccc1)C1(NC(C)=O)C(=O)N(c2ccc(C)cc2)N=C1c1cccc2ccccc12.
What is the InChIKey of N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide?
The InChIKey is YSGMVPAKEGVLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-5-35(6-2)37(27-15-8-7-9-16-27)32(33-24(4)38)30(29-18-12-14-25-13-10-11-17-28(25)29)34-36(31(32)39)26-21-19-23(3)20-22-26/h7-22H,5-6H2,1-4H3,(H,33,38).
What are the key properties of N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide?
N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-(diethylamino)anilino]-1-(4-methylphenyl)-3-naphthalen-1-yl-5-oxopyrazol-4-yl]acetamide is sourced from PubChem (CID 70182608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).