3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

C22H31N5O — CID 56746476

IUPAC3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCc1ccc(-n2cc(CN3CCC4(CC3)C(=O)NCCCN4C)cn2)cc1C
InChIInChI=1S/C22H31N5O/c1-17-5-6-20(13-18(17)2)27-16-19(14-24-27)15-26-11-7-22(8-12-26)21(28)23-9-4-10-25(22)3/h5-6,13-14,16H,4,7-12,15H2,1-3H3,(H,23,28)
InChIKeyYMUHBANFTMBCEA-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.28
Rot. Bonds3

About 3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one (PubChem CID 56746476) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one.

Molecular Properties

Compound Name3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
PubChem CID56746476
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCc1ccc(-n2cc(CN3CCC4(CC3)C(=O)NCCCN4C)cn2)cc1C
InChIInChI=1S/C22H31N5O/c1-17-5-6-20(13-18(17)2)27-16-19(14-24-27)15-26-11-7-22(8-12-26)21(28)23-9-4-10-25(22)3/h5-6,13-14,16H,4,7-12,15H2,1-3H3,(H,23,28)
InChIKeyYMUHBANFTMBCEA-UHFFFAOYSA-N
XLogP2.28
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 95206158
3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56713964
7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155504095
1-[[1-(4-bromo-3-methylphenyl)pyrazol-4-yl]methyl]piperazine
CID 84610406
1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56748081
1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 50961421
(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134701752
(4R)-8-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124753241
4,4-difluoro-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]piperidine
CID 77082922
[6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45179126
(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918299
4-(azetidin-1-ylmethyl)-1-(4-propan-2-ylphenyl)pyrazole
CID 77090296

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
The IUPAC name of 3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one (CID 56746476) is 3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one.
What is the SMILES notation for 3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
The canonical SMILES for 3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one is Cc1ccc(-n2cc(CN3CCC4(CC3)C(=O)NCCCN4C)cn2)cc1C.
What is the InChIKey of 3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
The InChIKey is YMUHBANFTMBCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-17-5-6-20(13-18(17)2)27-16-19(14-24-27)15-26-11-7-22(8-12-26)21(28)23-9-4-10-25(22)3/h5-6,13-14,16H,4,7-12,15H2,1-3H3,(H,23,28).
What are the key properties of 3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one has a molecular weight of 381.52 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one is sourced from PubChem (CID 56746476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).