[(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C18H26N6O3 — CID 154616665

IUPAC[(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3cncn3C)n[nH]2)C1
InChIInChI=1S/C18H26N6O3/c1-4-11(2)20-18(26)27-13-6-5-12(7-13)14-8-16(23-22-14)21-17(25)15-9-19-10-24(15)3/h8-13H,4-7H2,1-3H3,(H,20,26)(H2,21,22,23,25)/t11-,12-,13+/m0/s1
InChIKeyUPUSCNRMBMDAHH-RWMBFGLXSA-N
MW374.45 g/mol
LogP2.56
Rot. Bonds6

About [(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616665) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616665
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name[(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3cncn3C)n[nH]2)C1
InChIInChI=1S/C18H26N6O3/c1-4-11(2)20-18(26)27-13-6-5-12(7-13)14-8-16(23-22-14)21-17(25)15-9-19-10-24(15)3/h8-13H,4-7H2,1-3H3,(H,20,26)(H2,21,22,23,25)/t11-,12-,13+/m0/s1
InChIKeyUPUSCNRMBMDAHH-RWMBFGLXSA-N
XLogP2.56
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616665) is [(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3cncn3C)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is UPUSCNRMBMDAHH-RWMBFGLXSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-4-11(2)20-18(26)27-13-6-5-12(7-13)14-8-16(23-22-14)21-17(25)15-9-19-10-24(15)3/h8-13H,4-7H2,1-3H3,(H,20,26)(H2,21,22,23,25)/t11-,12-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 374.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(3-methylimidazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).