tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate

C23H25N3O3 — CID 167781120

IUPACtert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate
SMILESCc1ccc(N(Cc2ccccc2)C(=O)c2cc(C(=O)OC(C)(C)C)[nH]n2)cc1
InChIInChI=1S/C23H25N3O3/c1-16-10-12-18(13-11-16)26(15-17-8-6-5-7-9-17)21(27)19-14-20(25-24-19)22(28)29-23(2,3)4/h5-14H,15H2,1-4H3,(H,24,25)
InChIKeyQDETWBCBYZUQAK-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate

tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate (PubChem CID 167781120) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate
PubChem CID167781120
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nametert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate
SMILESCc1ccc(N(Cc2ccccc2)C(=O)c2cc(C(=O)OC(C)(C)C)[nH]n2)cc1
InChIInChI=1S/C23H25N3O3/c1-16-10-12-18(13-11-16)26(15-17-8-6-5-7-9-17)21(27)19-14-20(25-24-19)22(28)29-23(2,3)4/h5-14H,15H2,1-4H3,(H,24,25)
InChIKeyQDETWBCBYZUQAK-UHFFFAOYSA-N
XLogP4.52
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid
CID 136574708
N-benzyl-1-methyl-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 30992788
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
N-benzyl-3,5-difluoro-N-(4-methylphenyl)benzamide
CID 22830347
N-benzyl-N-methyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 51046454
N-benzyl-2-cyclopropyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 86939284
N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 166228127
N-benzyl-N-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7598419
3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate
CID 91757662
N-[(4-methylphenyl)methyl]-N-phenylacetamide
CID 10995887
N-benzyl-3-ethyl-N-(4-fluorophenyl)triazole-4-carboxamide
CID 166387772
tert-butyl N-benzyl-N-(naphthalene-2-carbonyl)carbamate
CID 101149303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate (CID 167781120) is tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate is Cc1ccc(N(Cc2ccccc2)C(=O)c2cc(C(=O)OC(C)(C)C)[nH]n2)cc1.
What is the InChIKey of tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate?
The InChIKey is QDETWBCBYZUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-10-12-18(13-11-16)26(15-17-8-6-5-7-9-17)21(27)19-14-20(25-24-19)22(28)29-23(2,3)4/h5-14H,15H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate?
tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 167781120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).