[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone

C23H31ClN4O2 — CID 3870849

IUPAC[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCC3(CCN(Cc4c(C)nn(C)c4Cl)C3)CC2)cc1
InChIInChI=1S/C23H31ClN4O2/c1-4-30-19-7-5-18(6-8-19)22(29)28-13-10-23(11-14-28)9-12-27(16-23)15-20-17(2)25-26(3)21(20)24/h5-8H,4,9-16H2,1-3H3
InChIKeyDUNMILKXHXZUGK-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.91
Rot. Bonds5

About [2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone

[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone (PubChem CID 3870849) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is [2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
PubChem CID3870849
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCC3(CCN(Cc4c(C)nn(C)c4Cl)C3)CC2)cc1
InChIInChI=1S/C23H31ClN4O2/c1-4-30-19-7-5-18(6-8-19)22(29)28-13-10-23(11-14-28)9-12-27(16-23)15-20-17(2)25-26(3)21(20)24/h5-8H,4,9-16H2,1-3H3
InChIKeyDUNMILKXHXZUGK-UHFFFAOYSA-N
XLogP3.91
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 6243471
1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 5170903
ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42311023
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(tetrazol-1-yl)ethanone
CID 3262527
[2-(5-chloro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
CID 4296379
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 113223262
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 94575589
N-(4-bromo-2-chlorophenyl)-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3861917
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpiperidine
CID 55157463
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80661218
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 138383559

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone (CID 3870849) is [2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCC3(CCN(Cc4c(C)nn(C)c4Cl)C3)CC2)cc1.
What is the InChIKey of [2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is DUNMILKXHXZUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-4-30-19-7-5-18(6-8-19)22(29)28-13-10-23(11-14-28)9-12-27(16-23)15-20-17(2)25-26(3)21(20)24/h5-8H,4,9-16H2,1-3H3.
What are the key properties of [2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone?
[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 430.98 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 3870849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).