methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate

C22H24N4O3 — CID 46363542

IUPACmethyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C(=O)NC(C)CCc3ccccc3)cc2)c1N
InChIInChI=1S/C22H24N4O3/c1-15(8-9-16-6-4-3-5-7-16)25-21(27)17-10-12-18(13-11-17)26-20(23)19(14-24-26)22(28)29-2/h3-7,10-15H,8-9,23H2,1-2H3,(H,25,27)
InChIKeyXWSIFXRFPOBKCQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.99
Rot. Bonds7

About methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate

methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate (PubChem CID 46363542) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
PubChem CID46363542
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C(=O)NC(C)CCc3ccccc3)cc2)c1N
InChIInChI=1S/C22H24N4O3/c1-15(8-9-16-6-4-3-5-7-16)25-21(27)17-10-12-18(13-11-17)26-20(23)19(14-24-26)22(28)29-2/h3-7,10-15H,8-9,23H2,1-2H3,(H,25,27)
InChIKeyXWSIFXRFPOBKCQ-UHFFFAOYSA-N
XLogP2.99
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363518
methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363473
ethyl 5-amino-1-[4-(1-phenylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363371
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363545
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363359
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
6-amino-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 62072779
ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92768930
5-amino-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 14118804
N-[(2R)-4-phenylbutan-2-yl]-4-(tetrazol-1-yl)benzamide
CID 28935025
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate (CID 46363542) is methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccc(C(=O)NC(C)CCc3ccccc3)cc2)c1N.
What is the InChIKey of methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is XWSIFXRFPOBKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15(8-9-16-6-4-3-5-7-16)25-21(27)17-10-12-18(13-11-17)26-20(23)19(14-24-26)22(28)29-2/h3-7,10-15H,8-9,23H2,1-2H3,(H,25,27).
What are the key properties of methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate?
methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).