[3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C28H35N5O2 — CID 71137601

IUPAC[3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(OC2(C(=O)N3CCN(C)CC3)CCCN(Cc3ccc(-n4cccn4)cc3)C2)cc1
InChIInChI=1S/C28H35N5O2/c1-23-5-11-26(12-6-23)35-28(27(34)32-19-17-30(2)18-20-32)13-3-15-31(22-28)21-24-7-9-25(10-8-24)33-16-4-14-29-33/h4-12,14,16H,3,13,15,17-22H2,1-2H3
InChIKeyDUKQSDBNGCJTOZ-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.37
Rot. Bonds6

About [3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71137601) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is [3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71137601
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name[3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(OC2(C(=O)N3CCN(C)CC3)CCCN(Cc3ccc(-n4cccn4)cc3)C2)cc1
InChIInChI=1S/C28H35N5O2/c1-23-5-11-26(12-6-23)35-28(27(34)32-19-17-30(2)18-20-32)13-3-15-31(22-28)21-24-7-9-25(10-8-24)33-16-4-14-29-33/h4-12,14,16H,3,13,15,17-22H2,1-2H3
InChIKeyDUKQSDBNGCJTOZ-UHFFFAOYSA-N
XLogP3.37
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 129484487
[1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 89301946
(3S)-1-benzyl-3-(4-phenylphenoxy)piperidine-3-carboxylic acid
CID 124584164
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 78875687
N,N-dimethyl-1-[(4-methylphenyl)methyl]-3-pyrazol-1-ylpiperidine-3-carboxamide
CID 155878692
2-(2-hydroxyethyl)-8-[(4-pyrazol-1-ylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70741090
2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 24823972
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 133127360
4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2738459
1-[2-(4-methoxyphenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]piperazine
CID 30746046
3-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-ol
CID 114681410
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 71137601) is [3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(OC2(C(=O)N3CCN(C)CC3)CCCN(Cc3ccc(-n4cccn4)cc3)C2)cc1.
What is the InChIKey of [3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DUKQSDBNGCJTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-23-5-11-26(12-6-23)35-28(27(34)32-19-17-30(2)18-20-32)13-3-15-31(22-28)21-24-7-9-25(10-8-24)33-16-4-14-29-33/h4-12,14,16H,3,13,15,17-22H2,1-2H3.
What are the key properties of [3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 473.62 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenoxy)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71137601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).