[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate

C20H27N5O4 — CID 170082112

IUPAC[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate
SMILESCc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@H](C)[C@@H]4C)C3)[nH]n2)on1
InChIInChI=1S/C20H27N5O4/c1-11-10-25(13(11)3)20(27)28-15-5-4-14(7-15)17-9-18(23-22-17)21-19(26)8-16-6-12(2)24-29-16/h6,9,11,13-15H,4-5,7-8,10H2,1-3H3,(H2,21,22,23,26)/t11-,13-,14-,15+/m0/s1
InChIKeyMDQHCVUGUSOUPN-CYUUQNCZSA-N
MW401.47 g/mol
LogP3.00
Rot. Bonds5

About [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate

[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate (PubChem CID 170082112) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate
PubChem CID170082112
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate
SMILESCc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@H](C)[C@@H]4C)C3)[nH]n2)on1
InChIInChI=1S/C20H27N5O4/c1-11-10-25(13(11)3)20(27)28-15-5-4-14(7-15)17-9-18(23-22-17)21-19(26)8-16-6-12(2)24-29-16/h6,9,11,13-15H,4-5,7-8,10H2,1-3H3,(H2,21,22,23,26)/t11-,13-,14-,15+/m0/s1
InChIKeyMDQHCVUGUSOUPN-CYUUQNCZSA-N
XLogP3.00
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate
CID 154616495
[(1S,3R)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-amino-3-methylbutanoate
CID 164879612
[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2-ethyl-2-methylazetidine-1-carboxylate
CID 154616568
[3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 167143152
[(1R)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 167144088
[4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclohexyl] carbamate
CID 175516829
2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[(5-propan-2-yl-1H-pyrazol-4-yl)oxy]cyclopentyl]-1H-pyrazol-3-yl]acetamide
CID 164879643
2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-(2-propan-2-ylphenoxy)cyclopentyl]-1H-pyrazol-3-yl]acetamide
CID 171719126
2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]-1H-pyrazol-3-yl]acetamide
CID 171719186
N-[(1S,3R)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]benzamide
CID 164879657
[(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate
CID 155041079
N-[5-[(1S,3R)-3-[(1-methylcyclopropyl)carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 164879508

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate (CID 170082112) is [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate is Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@H](C)[C@@H]4C)C3)[nH]n2)on1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate?
The InChIKey is MDQHCVUGUSOUPN-CYUUQNCZSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-11-10-25(13(11)3)20(27)28-15-5-4-14(7-15)17-9-18(23-22-17)21-19(26)8-16-6-12(2)24-29-16/h6,9,11,13-15H,4-5,7-8,10H2,1-3H3,(H2,21,22,23,26)/t11-,13-,14-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate?
[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3S)-2,3-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 170082112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).