[(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate

C20H27N5O4 — CID 155041023

IUPAC[(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)Cc3ccnc(OC)c3)n[nH]2)C1
InChIInChI=1S/C20H27N5O4/c1-3-7-22-20(27)29-15-5-4-14(11-15)16-12-17(25-24-16)23-18(26)9-13-6-8-21-19(10-13)28-2/h6,8,10,12,14-15H,3-5,7,9,11H2,1-2H3,(H,22,27)(H2,23,24,25,26)/t14-,15+/m1/s1
InChIKeyVKZHSGOJYOUKNB-CABCVRRESA-N
MW401.47 g/mol
LogP2.77
Rot. Bonds8

About [(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate

[(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate (PubChem CID 155041023) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
PubChem CID155041023
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name[(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)Cc3ccnc(OC)c3)n[nH]2)C1
InChIInChI=1S/C20H27N5O4/c1-3-7-22-20(27)29-15-5-4-14(11-15)16-12-17(25-24-16)23-18(26)9-13-6-8-21-19(10-13)28-2/h6,8,10,12,14-15H,3-5,7,9,11H2,1-2H3,(H,22,27)(H2,23,24,25,26)/t14-,15+/m1/s1
InChIKeyVKZHSGOJYOUKNB-CABCVRRESA-N
XLogP2.77
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
The IUPAC name of [(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate (CID 155041023) is [(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate.
What is the SMILES notation for [(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
The canonical SMILES for [(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate is CCCNC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)Cc3ccnc(OC)c3)n[nH]2)C1.
What is the InChIKey of [(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
The InChIKey is VKZHSGOJYOUKNB-CABCVRRESA-N. The full InChI is InChI=1S/C20H27N5O4/c1-3-7-22-20(27)29-15-5-4-14(11-15)16-12-17(25-24-16)23-18(26)9-13-6-8-21-19(10-13)28-2/h6,8,10,12,14-15H,3-5,7,9,11H2,1-2H3,(H,22,27)(H2,23,24,25,26)/t14-,15+/m1/s1.
What are the key properties of [(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
[(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate has a molecular weight of 401.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate is sourced from PubChem (CID 155041023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).