[(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate

C19H26N4O4 — CID 170071249

IUPAC[(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate
SMILESC#C[C@H]1C[C@@H]1C(=O)Nc1cc([C@H]2C[C@@H](OC(=O)NC(C)(C)CC)CO2)[nH]n1
InChIInChI=1S/C19H26N4O4/c1-5-11-7-13(11)17(24)20-16-9-14(22-23-16)15-8-12(10-26-15)27-18(25)21-19(3,4)6-2/h1,9,11-13,15H,6-8,10H2,2-4H3,(H,21,25)(H2,20,22,23,24)/t11-,12+,13-,15+/m0/s1
InChIKeyBONDZKCPSNLSKA-SFDCQRBFSA-N
MW374.44 g/mol
LogP2.36
Rot. Bonds6

About [(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate

[(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate (PubChem CID 170071249) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate.

Molecular Properties

Compound Name[(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate
PubChem CID170071249
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name[(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate
SMILESC#C[C@H]1C[C@@H]1C(=O)Nc1cc([C@H]2C[C@@H](OC(=O)NC(C)(C)CC)CO2)[nH]n1
InChIInChI=1S/C19H26N4O4/c1-5-11-7-13(11)17(24)20-16-9-14(22-23-16)15-8-12(10-26-15)27-18(25)21-19(3,4)6-2/h1,9,11-13,15H,6-8,10H2,2-4H3,(H,21,25)(H2,20,22,23,24)/t11-,12+,13-,15+/m0/s1
InChIKeyBONDZKCPSNLSKA-SFDCQRBFSA-N
XLogP2.36
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-methyloxetan-3-yl)carbamate
CID 170075803
[(3S,5S)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclobutyl)carbamate
CID 170071305
[(3S,5S)-5-[3-[[(1S,3R)-3-carbamoylcyclopentanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 170106279
[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170070922
[(3S,5S)-5-(3-benzamido-1H-pyrazol-5-yl)oxolan-3-yl] N-propan-2-ylcarbamate
CID 170071001
[(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170070997
[(3R)-5-[3-[(2-methylfuran-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170071171
[(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate
CID 170071239
[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141794
[(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170071152
[(3S,5S)-5-[3-[[(3S)-1,3-dimethyl-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169141945
[(3S,5S)-5-[3-[[1-[2-(trifluoromethoxy)ethyl]imidazole-4-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141135

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate?
The IUPAC name of [(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate (CID 170071249) is [(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate.
What is the SMILES notation for [(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate?
The canonical SMILES for [(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate is C#C[C@H]1C[C@@H]1C(=O)Nc1cc([C@H]2C[C@@H](OC(=O)NC(C)(C)CC)CO2)[nH]n1.
What is the InChIKey of [(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate?
The InChIKey is BONDZKCPSNLSKA-SFDCQRBFSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-5-11-7-13(11)17(24)20-16-9-14(22-23-16)15-8-12(10-26-15)27-18(25)21-19(3,4)6-2/h1,9,11-13,15H,6-8,10H2,2-4H3,(H,21,25)(H2,20,22,23,24)/t11-,12+,13-,15+/m0/s1.
What are the key properties of [(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate?
[(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate has a molecular weight of 374.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(2-methylbutan-2-yl)carbamate is sourced from PubChem (CID 170071249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).