ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate

C28H35N5O3 — CID 55860992

IUPACethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCCCCN3CCN(c4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C28H35N5O3/c1-3-36-28(35)26-21-30-33(22(26)2)25-13-11-23(12-14-25)27(34)29-15-7-8-16-31-17-19-32(20-18-31)24-9-5-4-6-10-24/h4-6,9-14,21H,3,7-8,15-20H2,1-2H3,(H,29,34)
InChIKeyHFBZVQIHMJPBBX-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.69
Rot. Bonds10

About ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 55860992) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID55860992
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Nameethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCCCCN3CCN(c4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C28H35N5O3/c1-3-36-28(35)26-21-30-33(22(26)2)25-13-11-23(12-14-25)27(34)29-15-7-8-16-31-17-19-32(20-18-31)24-9-5-4-6-10-24/h4-6,9-14,21H,3,7-8,15-20H2,1-2H3,(H,29,34)
InChIKeyHFBZVQIHMJPBBX-UHFFFAOYSA-N
XLogP3.69
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46429346
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33138536
ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 56536653
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
4-(5-methylpyrazol-1-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 46602275
ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55833238
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989
N-[3-(4-phenylpiperazin-1-yl)propyl]-4-pyrazol-1-ylbenzamide
CID 33134748
5-methyl-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 34317853
3,4,5-triethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224516

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate (CID 55860992) is ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCCCCN3CCN(c4ccccc4)CC3)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is HFBZVQIHMJPBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-3-36-28(35)26-21-30-33(22(26)2)25-13-11-23(12-14-25)27(34)29-15-7-8-16-31-17-19-32(20-18-31)24-9-5-4-6-10-24/h4-6,9-14,21H,3,7-8,15-20H2,1-2H3,(H,29,34).
What are the key properties of ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 55860992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).