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

C19H28N6O4 — CID 162369143

IUPAC[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-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)c3cc(OC)nn3C)n[nH]2)C1
InChIInChI=1S/C19H28N6O4/c1-5-11(2)20-19(27)29-13-7-6-12(8-13)14-9-16(23-22-14)21-18(26)15-10-17(28-4)24-25(15)3/h9-13H,5-8H2,1-4H3,(H,20,27)(H2,21,22,23,26)/t11-,12-,13+/m0/s1
InChIKeyDTTXYGWIJILQFQ-RWMBFGLXSA-N
MW404.47 g/mol
LogP2.56
Rot. Bonds7

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

[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 162369143) has the molecular formula C19H28N6O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID162369143
Molecular FormulaC19H28N6O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC Name[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-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)c3cc(OC)nn3C)n[nH]2)C1
InChIInChI=1S/C19H28N6O4/c1-5-11(2)20-19(27)29-13-7-6-12(8-13)14-9-16(23-22-14)21-18(26)15-10-17(28-4)24-25(15)3/h9-13H,5-8H2,1-4H3,(H,20,27)(H2,21,22,23,26)/t11-,12-,13+/m0/s1
InChIKeyDTTXYGWIJILQFQ-RWMBFGLXSA-N
XLogP2.56
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 162369143) is [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-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)c3cc(OC)nn3C)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is DTTXYGWIJILQFQ-RWMBFGLXSA-N. The full InChI is InChI=1S/C19H28N6O4/c1-5-11(2)20-19(27)29-13-7-6-12(8-13)14-9-16(23-22-14)21-18(26)15-10-17(28-4)24-25(15)3/h9-13H,5-8H2,1-4H3,(H,20,27)(H2,21,22,23,26)/t11-,12-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 404.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 162369143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).