[(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate

C21H29N5O4 — CID 164879606

IUPAC[(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate
SMILESCc1cc(CC(=O)Nc2cc([C@@H]3CCC[C@H](OC(=O)NC4(C)CC4)CC3)[nH]n2)on1
InChIInChI=1S/C21H29N5O4/c1-13-10-16(30-26-13)11-19(27)22-18-12-17(24-25-18)14-4-3-5-15(7-6-14)29-20(28)23-21(2)8-9-21/h10,12,14-15H,3-9,11H2,1-2H3,(H,23,28)(H2,22,24,25,27)/t14-,15+/m1/s1
InChIKeyISHSOFVJNNNVCJ-CABCVRRESA-N
MW415.49 g/mol
LogP3.58
Rot. Bonds6

About [(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate

[(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 164879606) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate
PubChem CID164879606
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name[(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate
SMILESCc1cc(CC(=O)Nc2cc([C@@H]3CCC[C@H](OC(=O)NC4(C)CC4)CC3)[nH]n2)on1
InChIInChI=1S/C21H29N5O4/c1-13-10-16(30-26-13)11-19(27)22-18-12-17(24-25-18)14-4-3-5-15(7-6-14)29-20(28)23-21(2)8-9-21/h10,12,14-15H,3-9,11H2,1-2H3,(H,23,28)(H2,22,24,25,27)/t14-,15+/m1/s1
InChIKeyISHSOFVJNNNVCJ-CABCVRRESA-N
XLogP3.58
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2R,4R)-2-fluoro-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169143596
[4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclohexyl] carbamate
CID 175516829
[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
[(1R,3S)-3-methyl-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 164879460
N-[5-[(1S,3R)-3-[(1-methylcyclopropyl)carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 164879508
[(1R,3S)-3-[3-[[2-(5-methylpyrazin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616562
[(1S,3R)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171719198
[(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
[3-[3-[[2-(2-cyclopropyl-1,3-oxazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 155025446
[(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616882
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate (CID 164879606) is [(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate is Cc1cc(CC(=O)Nc2cc([C@@H]3CCC[C@H](OC(=O)NC4(C)CC4)CC3)[nH]n2)on1.
What is the InChIKey of [(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is ISHSOFVJNNNVCJ-CABCVRRESA-N. The full InChI is InChI=1S/C21H29N5O4/c1-13-10-16(30-26-13)11-19(27)22-18-12-17(24-25-18)14-4-3-5-15(7-6-14)29-20(28)23-21(2)8-9-21/h10,12,14-15H,3-9,11H2,1-2H3,(H,23,28)(H2,22,24,25,27)/t14-,15+/m1/s1.
What are the key properties of [(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate?
[(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 415.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 164879606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).