4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid

C25H33N5O3 — CID 161255352

IUPAC4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CC3(CCN(C(=O)n4cc(C)c(C(=O)O)n4)CC3)C2)c(N2CCCC2)c1
InChIInChI=1S/C25H33N5O3/c1-18-5-6-20(21(13-18)28-9-3-4-10-28)15-27-16-25(17-27)7-11-29(12-8-25)24(33)30-14-19(2)22(26-30)23(31)32/h5-6,13-14H,3-4,7-12,15-17H2,1-2H3,(H,31,32)
InChIKeyVBVKIDNOYMEKNR-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.36
Rot. Bonds4

About 4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid

4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 161255352) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid
PubChem CID161255352
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CC3(CCN(C(=O)n4cc(C)c(C(=O)O)n4)CC3)C2)c(N2CCCC2)c1
InChIInChI=1S/C25H33N5O3/c1-18-5-6-20(21(13-18)28-9-3-4-10-28)15-27-16-25(17-27)7-11-29(12-8-25)24(33)30-14-19(2)22(26-30)23(31)32/h5-6,13-14H,3-4,7-12,15-17H2,1-2H3,(H,31,32)
InChIKeyVBVKIDNOYMEKNR-UHFFFAOYSA-N
XLogP3.36
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid
CID 135383821
4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 160520476
N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide
CID 148867204
1-[4-chloro-1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone
CID 158855940
4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 159190755
(4-chloropyrazol-1-yl)-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 162170136
[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158132179
[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158039566
4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384812
acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 158524917
1-[1-[4-[(4-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 160842378
1-(2-ethyl-5-methylphenyl)pyrrolidine
CID 89060262

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid (CID 161255352) is 4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid is Cc1ccc(CN2CC3(CCN(C(=O)n4cc(C)c(C(=O)O)n4)CC3)C2)c(N2CCCC2)c1.
What is the InChIKey of 4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is VBVKIDNOYMEKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-18-5-6-20(21(13-18)28-9-3-4-10-28)15-27-16-25(17-27)7-11-29(12-8-25)24(33)30-14-19(2)22(26-30)23(31)32/h5-6,13-14H,3-4,7-12,15-17H2,1-2H3,(H,31,32).
What are the key properties of 4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid?
4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 451.57 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 161255352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).