(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

C20H35N5O2 — CID 133128550

IUPAC(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCCc1[nH]nc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCCO)C2)c1C
InChIInChI=1S/C20H35N5O2/c1-4-17-15(2)19(22-21-17)20(27)25-8-7-18(16(14-25)6-5-13-26)24-11-9-23(3)10-12-24/h16,18,26H,4-14H2,1-3H3,(H,21,22)/t16-,18+/m0/s1
InChIKeyPOVJLPGUKPBMAY-FUHWJXTLSA-N
MW377.53 g/mol
LogP1.13
Rot. Bonds6

About (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 133128550) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID133128550
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCCc1[nH]nc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCCO)C2)c1C
InChIInChI=1S/C20H35N5O2/c1-4-17-15(2)19(22-21-17)20(27)25-8-7-18(16(14-25)6-5-13-26)24-11-9-23(3)10-12-24/h16,18,26H,4-14H2,1-3H3,(H,21,22)/t16-,18+/m0/s1
InChIKeyPOVJLPGUKPBMAY-FUHWJXTLSA-N
XLogP1.13
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 133126884
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 72903051
(3,5-difluoro-2-pyridinyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72872367
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 72933270
(3-hydroxy-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72858429
2-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 133129709
(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956
1,3-benzodioxol-5-yl-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72913836
(4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72922501
[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72932736

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 133128550) is (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is CCc1[nH]nc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCCO)C2)c1C.
What is the InChIKey of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is POVJLPGUKPBMAY-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-4-17-15(2)19(22-21-17)20(27)25-8-7-18(16(14-25)6-5-13-26)24-11-9-23(3)10-12-24/h16,18,26H,4-14H2,1-3H3,(H,21,22)/t16-,18+/m0/s1.
What are the key properties of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 377.53 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 133128550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).