2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone

C18H24FN5O2 — CID 71053893

IUPAC2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1ccnc(N2CCN(C(=O)Cn3nc(CF)c(C)c3C)CC2)c1
InChIInChI=1S/C18H24FN5O2/c1-13-14(2)24(21-16(13)11-19)12-18(25)23-8-6-22(7-9-23)17-10-15(26-3)4-5-20-17/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyRQPKNVJDBYQVNE-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.72
Rot. Bonds5

About 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone

2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 71053893) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID71053893
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1ccnc(N2CCN(C(=O)Cn3nc(CF)c(C)c3C)CC2)c1
InChIInChI=1S/C18H24FN5O2/c1-13-14(2)24(21-16(13)11-19)12-18(25)23-8-6-22(7-9-23)17-10-15(26-3)4-5-20-17/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyRQPKNVJDBYQVNE-UHFFFAOYSA-N
XLogP1.72
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone (CID 71053893) is 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone is COc1ccnc(N2CCN(C(=O)Cn3nc(CF)c(C)c3C)CC2)c1.
What is the InChIKey of 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is RQPKNVJDBYQVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-13-14(2)24(21-16(13)11-19)12-18(25)23-8-6-22(7-9-23)17-10-15(26-3)4-5-20-17/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 361.42 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71053893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).