[(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate

C23H25F3N6O4 — CID 142212396

IUPAC[(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate
SMILESCC(C)(C)[C@@H](Cn1nccc1-c1ccc(C(F)(F)F)cc1)OC(=O)NCC(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C23H25F3N6O4/c1-22(2,3)18(36-21(35)27-12-17(33)20(34)30-19-9-10-28-31-19)13-32-16(8-11-29-32)14-4-6-15(7-5-14)23(24,25)26/h4-11,18H,12-13H2,1-3H3,(H,27,35)(H2,28,30,31,34)/t18-/m1/s1
InChIKeyPXBIMTNZVOLUNG-GOSISDBHSA-N
MW506.49 g/mol
LogP3.64
Rot. Bonds8

About [(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate

[(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate (PubChem CID 142212396) has the molecular formula C23H25F3N6O4 and a molecular weight of 506.49 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate
PubChem CID142212396
Molecular FormulaC23H25F3N6O4
Molecular Weight506.49 g/mol
Exact Mass506.19
IUPAC Name[(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate
SMILESCC(C)(C)[C@@H](Cn1nccc1-c1ccc(C(F)(F)F)cc1)OC(=O)NCC(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C23H25F3N6O4/c1-22(2,3)18(36-21(35)27-12-17(33)20(34)30-19-9-10-28-31-19)13-32-16(8-11-29-32)14-4-6-15(7-5-14)23(24,25)26/h4-11,18H,12-13H2,1-3H3,(H,27,35)(H2,28,30,31,34)/t18-/m1/s1
InChIKeyPXBIMTNZVOLUNG-GOSISDBHSA-N
XLogP3.64
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate (CID 142212396) is [(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate is CC(C)(C)[C@@H](Cn1nccc1-c1ccc(C(F)(F)F)cc1)OC(=O)NCC(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate?
The InChIKey is PXBIMTNZVOLUNG-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25F3N6O4/c1-22(2,3)18(36-21(35)27-12-17(33)20(34)30-19-9-10-28-31-19)13-32-16(8-11-29-32)14-4-6-15(7-5-14)23(24,25)26/h4-11,18H,12-13H2,1-3H3,(H,27,35)(H2,28,30,31,34)/t18-/m1/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate?
[(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate has a molecular weight of 506.49 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate is sourced from PubChem (CID 142212396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).