N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide

C23H25N3O4S — CID 140556711

IUPACN-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nn([C@H]2CCC(=O)C2)cc1-c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1
InChIInChI=1S/C23H25N3O4S/c1-2-22(28)24-23-20(13-26(25-23)16-6-7-17(27)12-16)15-5-10-21(19(11-15)14-3-4-14)31(29,30)18-8-9-18/h2,5,10-11,13-14,16,18H,1,3-4,6-9,12H2,(H,24,25,28)/t16-/m0/s1
InChIKeyJJFXOLGORQTHNH-INIZCTEOSA-N
MW439.54 g/mol
LogP3.78
Rot. Bonds7

About N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide

N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide (PubChem CID 140556711) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide
PubChem CID140556711
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nn([C@H]2CCC(=O)C2)cc1-c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1
InChIInChI=1S/C23H25N3O4S/c1-2-22(28)24-23-20(13-26(25-23)16-6-7-17(27)12-16)15-5-10-21(19(11-15)14-3-4-14)31(29,30)18-8-9-18/h2,5,10-11,13-14,16,18H,1,3-4,6-9,12H2,(H,24,25,28)/t16-/m0/s1
InChIKeyJJFXOLGORQTHNH-INIZCTEOSA-N
XLogP3.78
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide (CID 140556711) is N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide is C=CC(=O)Nc1nn([C@H]2CCC(=O)C2)cc1-c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1.
What is the InChIKey of N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide?
The InChIKey is JJFXOLGORQTHNH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-22(28)24-23-20(13-26(25-23)16-6-7-17(27)12-16)15-5-10-21(19(11-15)14-3-4-14)31(29,30)18-8-9-18/h2,5,10-11,13-14,16,18H,1,3-4,6-9,12H2,(H,24,25,28)/t16-/m0/s1.
What are the key properties of N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide?
N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 439.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-[(1S)-3-oxocyclopentyl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 140556711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).