3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid

C22H30N4O6S — CID 175923691

IUPAC3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CC[C@H](CCCNC(=O)O)C3)[nH]n2)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H30N4O6S/c1-32-17-8-7-16(19(12-17)33(2,30)31)11-21(27)24-20-13-18(25-26-20)15-6-5-14(10-15)4-3-9-23-22(28)29/h7-8,12-15,23H,3-6,9-11H2,1-2H3,(H,28,29)(H2,24,25,26,27)/t14-,15-/m0/s1
InChIKeyCPFGJTHXLLJTLI-GJZGRUSLSA-N
MW478.57 g/mol
LogP2.93
Rot. Bonds10

About 3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid

3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid (PubChem CID 175923691) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid.

Molecular Properties

Compound Name3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid
PubChem CID175923691
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CC[C@H](CCCNC(=O)O)C3)[nH]n2)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H30N4O6S/c1-32-17-8-7-16(19(12-17)33(2,30)31)11-21(27)24-20-13-18(25-26-20)15-6-5-14(10-15)4-3-9-23-22(28)29/h7-8,12-15,23H,3-6,9-11H2,1-2H3,(H,28,29)(H2,24,25,26,27)/t14-,15-/m0/s1
InChIKeyCPFGJTHXLLJTLI-GJZGRUSLSA-N
XLogP2.93
TPSA150.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate
CID 155040283
3-[(1S,3R)-3-[3-[[2-[2-(2-aminoethoxy)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid
CID 175923707
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-phenoxyphenyl)acetamide
CID 22176647
[(1R,3S)-3-[3-[[2-(2-sulfamoylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
CID 154616396
2-(2-methoxy-4-pyridinyl)-N-[5-[(1S,3R)-3-methylcyclopentyl]-1H-pyrazol-3-yl]acetamide
CID 163996712
N-[5-[(1S,3R)-3-butylcyclopentyl]-1H-pyrazol-3-yl]-2-imidazo[1,2-a]pyrimidin-2-ylacetamide
CID 175969884
[(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616684
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-methoxy-5-(6-methoxyquinolin-4-yl)oxy-2-pyridinyl]acetamide
CID 69075131
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 22176712
[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 154616531
[3-[3-[[2-(5-methyl-1,2-oxazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155025358
N-[(1S,3R)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]benzamide
CID 164879657

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid?
The IUPAC name of 3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid (CID 175923691) is 3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid.
What is the SMILES notation for 3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid?
The canonical SMILES for 3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid is COc1ccc(CC(=O)Nc2cc([C@H]3CC[C@H](CCCNC(=O)O)C3)[nH]n2)c(S(C)(=O)=O)c1.
What is the InChIKey of 3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid?
The InChIKey is CPFGJTHXLLJTLI-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-32-17-8-7-16(19(12-17)33(2,30)31)11-21(27)24-20-13-18(25-26-20)15-6-5-14(10-15)4-3-9-23-22(28)29/h7-8,12-15,23H,3-6,9-11H2,1-2H3,(H,28,29)(H2,24,25,26,27)/t14-,15-/m0/s1.
What are the key properties of 3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid?
3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid has a molecular weight of 478.57 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-3-[3-[[2-(4-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]propylcarbamic acid is sourced from PubChem (CID 175923691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).