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

C19H28N6O3 — CID 154616456

IUPAC[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]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)Cc3cnn(C)c3)n[nH]2)C1
InChIInChI=1S/C19H28N6O3/c1-4-12(2)21-19(27)28-15-6-5-14(8-15)16-9-17(24-23-16)22-18(26)7-13-10-20-25(3)11-13/h9-12,14-15H,4-8H2,1-3H3,(H,21,27)(H2,22,23,24,26)/t12-,14-,15+/m0/s1
InChIKeyOPQVJMKAFYSOPT-AEGPPILISA-N
MW388.47 g/mol
LogP2.49
Rot. Bonds7

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

[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616456) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616456
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]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)Cc3cnn(C)c3)n[nH]2)C1
InChIInChI=1S/C19H28N6O3/c1-4-12(2)21-19(27)28-15-6-5-14(8-15)16-9-17(24-23-16)22-18(26)7-13-10-20-25(3)11-13/h9-12,14-15H,4-8H2,1-3H3,(H,21,27)(H2,22,23,24,26)/t12-,14-,15+/m0/s1
InChIKeyOPQVJMKAFYSOPT-AEGPPILISA-N
XLogP2.49
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.49
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-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616456) is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]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)Cc3cnn(C)c3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is OPQVJMKAFYSOPT-AEGPPILISA-N. The full InChI is InChI=1S/C19H28N6O3/c1-4-12(2)21-19(27)28-15-6-5-14(8-15)16-9-17(24-23-16)22-18(26)7-13-10-20-25(3)11-13/h9-12,14-15H,4-8H2,1-3H3,(H,21,27)(H2,22,23,24,26)/t12-,14-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 388.47 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).