(3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone

C20H26FN3O2 — CID 42465945

IUPAC(3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCC[C@](CO)(Cc3ccc(F)cc3)C2)n(C)n1
InChIInChI=1S/C20H26FN3O2/c1-3-17-11-18(23(2)22-17)19(26)24-10-4-9-20(13-24,14-25)12-15-5-7-16(21)8-6-15/h5-8,11,25H,3-4,9-10,12-14H2,1-2H3/t20-/m0/s1
InChIKeyMRYCCABWZGVHSB-FQEVSTJZSA-N
MW359.45 g/mol
LogP2.58
Rot. Bonds5

About (3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone

(3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 42465945) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is (3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID42465945
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name(3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCC[C@](CO)(Cc3ccc(F)cc3)C2)n(C)n1
InChIInChI=1S/C20H26FN3O2/c1-3-17-11-18(23(2)22-17)19(26)24-10-4-9-20(13-24,14-25)12-15-5-7-16(21)8-6-15/h5-8,11,25H,3-4,9-10,12-14H2,1-2H3/t20-/m0/s1
InChIKeyMRYCCABWZGVHSB-FQEVSTJZSA-N
XLogP2.58
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethyl-1-methylpyrazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 24816680
(3-ethyl-1-methylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 66120347
[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 42298650
ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate
CID 45203915
3-amino-1-(3-ethyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323437
2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide
CID 125006574
(3,3-dimethylpiperazin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 82993688
ethyl (3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42094209
3-benzyl-N-(2,5-dimethylpyrazol-3-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 139004459
(4-fluorophenyl)-[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone
CID 25278388
(3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 81119737
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 42465945) is (3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone is CCc1cc(C(=O)N2CCC[C@](CO)(Cc3ccc(F)cc3)C2)n(C)n1.
What is the InChIKey of (3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is MRYCCABWZGVHSB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-3-17-11-18(23(2)22-17)19(26)24-10-4-9-20(13-24,14-25)12-15-5-7-16(21)8-6-15/h5-8,11,25H,3-4,9-10,12-14H2,1-2H3/t20-/m0/s1.
What are the key properties of (3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
(3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 359.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 42465945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).