N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide

C27H32N4O3S — CID 55889931

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccccc1C1CCCN1C(=O)CSC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C27H32N4O3S/c1-18-11-8-9-14-22(18)23-15-10-16-30(23)24(32)17-35-20(3)26(33)28-25-19(2)29(4)31(27(25)34)21-12-6-5-7-13-21/h5-9,11-14,20,23H,10,15-17H2,1-4H3,(H,28,33)
InChIKeyQKLVVQRNZBQGIG-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.22
Rot. Bonds7

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide (PubChem CID 55889931) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide
PubChem CID55889931
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccccc1C1CCCN1C(=O)CSC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C27H32N4O3S/c1-18-11-8-9-14-22(18)23-15-10-16-30(23)24(32)17-35-20(3)26(33)28-25-19(2)29(4)31(27(25)34)21-12-6-5-7-13-21/h5-9,11-14,20,23H,10,15-17H2,1-4H3,(H,28,33)
InChIKeyQKLVVQRNZBQGIG-UHFFFAOYSA-N
XLogP4.22
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide (CID 55889931) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide is Cc1ccccc1C1CCCN1C(=O)CSC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide?
The InChIKey is QKLVVQRNZBQGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-18-11-8-9-14-22(18)23-15-10-16-30(23)24(32)17-35-20(3)26(33)28-25-19(2)29(4)31(27(25)34)21-12-6-5-7-13-21/h5-9,11-14,20,23H,10,15-17H2,1-4H3,(H,28,33).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide has a molecular weight of 492.65 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 55889931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).