[(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C21H28N4O4 — CID 154616878

IUPAC[(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)cc1
InChIInChI=1S/C21H28N4O4/c1-13(2)22-21(27)29-17-9-6-15(11-17)18-12-19(25-24-18)23-20(26)10-14-4-7-16(28-3)8-5-14/h4-5,7-8,12-13,15,17H,6,9-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,17+/m0/s1
InChIKeyOFSZDCXMNSCJLL-DOTOQJQBSA-N
MW400.48 g/mol
LogP3.37
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 154616878) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID154616878
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name[(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)cc1
InChIInChI=1S/C21H28N4O4/c1-13(2)22-21(27)29-17-9-6-15(11-17)18-12-19(25-24-18)23-20(26)10-14-4-7-16(28-3)8-5-14/h4-5,7-8,12-13,15,17H,6,9-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,17+/m0/s1
InChIKeyOFSZDCXMNSCJLL-DOTOQJQBSA-N
XLogP3.37
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 154616878) is [(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is COc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)cc1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is OFSZDCXMNSCJLL-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13(2)22-21(27)29-17-9-6-15(11-17)18-12-19(25-24-18)23-20(26)10-14-4-7-16(28-3)8-5-14/h4-5,7-8,12-13,15,17H,6,9-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,17+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 400.48 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 154616878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).