tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate

C25H30N4O4 — CID 97310855

IUPACtert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCNC(=O)c1ccc(CN(C)C(=O)C2=NN(c3ccccc3)[C@H](C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H30N4O4/c1-25(2,3)33-24(32)21-15-20(27-29(21)19-9-7-6-8-10-19)23(31)28(5)16-17-11-13-18(14-12-17)22(30)26-4/h6-14,21H,15-16H2,1-5H3,(H,26,30)/t21-/m0/s1
InChIKeyAIMDBIICVBDFAY-NRFANRHFSA-N
MW450.54 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate

tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 97310855) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID97310855
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nametert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCNC(=O)c1ccc(CN(C)C(=O)C2=NN(c3ccccc3)[C@H](C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H30N4O4/c1-25(2,3)33-24(32)21-15-20(27-29(21)19-9-7-6-8-10-19)23(31)28(5)16-17-11-13-18(14-12-17)22(30)26-4/h6-14,21H,15-16H2,1-5H3,(H,26,30)/t21-/m0/s1
InChIKeyAIMDBIICVBDFAY-NRFANRHFSA-N
XLogP2.98
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97312989
tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97185504
tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 166195320
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]naphthalene-2-carboxamide
CID 8964487
(3S)-5-N-(furan-2-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36619318
2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide
CID 38746531
(3S)-5-N-methyl-5-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 38303849
N-methyl-4-[[methyl-[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzamide
CID 38744068
N-methyl-4-[[methyl-[(1R,2R)-2-methylcyclopropanecarbonyl]amino]methyl]benzamide
CID 8964688
(3S)-5-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 37288223
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]quinoxaline-2-carboxamide
CID 26722336
4-[[benzoyl(cyclopropyl)amino]methyl]-N-methylbenzamide
CID 33351912

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate (CID 97310855) is tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate is CNC(=O)c1ccc(CN(C)C(=O)C2=NN(c3ccccc3)[C@H](C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is AIMDBIICVBDFAY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-25(2,3)33-24(32)21-15-20(27-29(21)19-9-7-6-8-10-19)23(31)28(5)16-17-11-13-18(14-12-17)22(30)26-4/h6-14,21H,15-16H2,1-5H3,(H,26,30)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 97310855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).