[(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate

C21H22FN3O3 — CID 99784735

IUPAC[(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCO[C@H]1CCC[C@@H](OC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)C1
InChIInChI=1S/C21H22FN3O3/c1-27-15-7-6-8-16(13-15)28-21(26)17-14-23-25(19-10-3-2-9-18(19)22)20(17)24-11-4-5-12-24/h2-5,9-12,14-16H,6-8,13H2,1H3/t15-,16+/m0/s1
InChIKeyTXCKTCBXBTXBEE-JKSUJKDBSA-N
MW383.42 g/mol
LogP3.92
Rot. Bonds5

About [(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate

[(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate (PubChem CID 99784735) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is [(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
PubChem CID99784735
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name[(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCO[C@H]1CCC[C@@H](OC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)C1
InChIInChI=1S/C21H22FN3O3/c1-27-15-7-6-8-16(13-15)28-21(26)17-14-23-25(19-10-3-2-9-18(19)22)20(17)24-11-4-5-12-24/h2-5,9-12,14-16H,6-8,13H2,1H3/t15-,16+/m0/s1
InChIKeyTXCKTCBXBTXBEE-JKSUJKDBSA-N
XLogP3.92
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The IUPAC name of [(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate (CID 99784735) is [(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate.
What is the SMILES notation for [(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The canonical SMILES for [(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate is CO[C@H]1CCC[C@@H](OC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)C1.
What is the InChIKey of [(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The InChIKey is TXCKTCBXBTXBEE-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-27-15-7-6-8-16(13-15)28-21(26)17-14-23-25(19-10-3-2-9-18(19)22)20(17)24-11-4-5-12-24/h2-5,9-12,14-16H,6-8,13H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
[(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate is sourced from PubChem (CID 99784735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).