N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide

C35H44ClN5O3 — CID 54261435

IUPACN-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2[nH]n(Cc3ccccc3)c(=O)c2-n2ccccc2=O)c1
InChIInChI=1S/C35H44ClN5O3/c1-2-3-4-5-6-7-8-9-10-11-15-20-31(42)37-28-22-23-29(36)30(25-28)38-34-33(40-24-17-16-21-32(40)43)35(44)41(39-34)26-27-18-13-12-14-19-27/h12-14,16-19,21-25,38-39H,2-11,15,20,26H2,1H3,(H,37,42)
InChIKeyRDUDNSAWIDOPBC-UHFFFAOYSA-N
MW618.22 g/mol
LogP8.41
Rot. Bonds18

About N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide

N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide (PubChem CID 54261435) has the molecular formula C35H44ClN5O3 and a molecular weight of 618.22 g/mol. Its IUPAC name is N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide.

Molecular Properties

Compound NameN-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
PubChem CID54261435
Molecular FormulaC35H44ClN5O3
Molecular Weight618.22 g/mol
Exact Mass617.31
IUPAC NameN-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2[nH]n(Cc3ccccc3)c(=O)c2-n2ccccc2=O)c1
InChIInChI=1S/C35H44ClN5O3/c1-2-3-4-5-6-7-8-9-10-11-15-20-31(42)37-28-22-23-29(36)30(25-28)38-34-33(40-24-17-16-21-32(40)43)35(44)41(39-34)26-27-18-13-12-14-19-27/h12-14,16-19,21-25,38-39H,2-11,15,20,26H2,1H3,(H,37,42)
InChIKeyRDUDNSAWIDOPBC-UHFFFAOYSA-N
XLogP8.41
TPSA100.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.22
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate
CID 70582883
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CID 60538690
ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate
CID 21394040
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
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CID 173375646
N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
CID 54414135
N-(2-chlorophenyl)octanamide
CID 2292983
N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]pentanamide
CID 60596925
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide
CID 20821043
N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide
CID 54808683

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?
The IUPAC name of N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide (CID 54261435) is N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide.
What is the SMILES notation for N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?
The canonical SMILES for N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2[nH]n(Cc3ccccc3)c(=O)c2-n2ccccc2=O)c1.
What is the InChIKey of N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?
The InChIKey is RDUDNSAWIDOPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN5O3/c1-2-3-4-5-6-7-8-9-10-11-15-20-31(42)37-28-22-23-29(36)30(25-28)38-34-33(40-24-17-16-21-32(40)43)35(44)41(39-34)26-27-18-13-12-14-19-27/h12-14,16-19,21-25,38-39H,2-11,15,20,26H2,1H3,(H,37,42).
What are the key properties of N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?
N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide has a molecular weight of 618.22 g/mol, XLogP of 8.41, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide is sourced from PubChem (CID 54261435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).