benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate

C23H23N3O3 — CID 75450681

IUPACbenzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate
SMILESCc1c(C(=O)N2CC(C(=O)OCc3ccccc3)C2)cnn1Cc1ccccc1
InChIInChI=1S/C23H23N3O3/c1-17-21(12-24-26(17)13-18-8-4-2-5-9-18)22(27)25-14-20(15-25)23(28)29-16-19-10-6-3-7-11-19/h2-12,20H,13-16H2,1H3
InChIKeySAFYQISIJITLMB-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.06
Rot. Bonds6

About benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate

benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate (PubChem CID 75450681) has the molecular formula C23H23N3O3 and a molecular weight of 389.45 g/mol. Its IUPAC name is benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate
PubChem CID75450681
Molecular FormulaC23H23N3O3
Molecular Weight389.45 g/mol
Exact Mass389.17
IUPAC Namebenzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate
SMILESCc1c(C(=O)N2CC(C(=O)OCc3ccccc3)C2)cnn1Cc1ccccc1
InChIInChI=1S/C23H23N3O3/c1-17-21(12-24-26(17)13-18-8-4-2-5-9-18)22(27)25-14-20(15-25)23(28)29-16-19-10-6-3-7-11-19/h2-12,20H,13-16H2,1H3
InChIKeySAFYQISIJITLMB-UHFFFAOYSA-N
XLogP3.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzyl-5-methylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118733
(1-benzyl-5-methylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563358
(1-benzyl-5-methylpyrazol-4-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023082
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-5-methylpyrazol-4-yl)methanone
CID 119596149
2-[(2S)-4-(1-benzyl-5-methylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124697770
(1-benzyl-5-methylpyrazol-4-yl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 86991026
(1-benzyl-5-methylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 75440738
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone
CID 56817963
(3R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610594
1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
CID 22267704
(1-benzyl-5-ethylpyrazol-4-yl)-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589891
2-[(1-benzyl-5-methylpyrazole-4-carbonyl)-methylamino]acetic acid
CID 119171995

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate?
The IUPAC name of benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate (CID 75450681) is benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate.
What is the SMILES notation for benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate?
The canonical SMILES for benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate is Cc1c(C(=O)N2CC(C(=O)OCc3ccccc3)C2)cnn1Cc1ccccc1.
What is the InChIKey of benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate?
The InChIKey is SAFYQISIJITLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-17-21(12-24-26(17)13-18-8-4-2-5-9-18)22(27)25-14-20(15-25)23(28)29-16-19-10-6-3-7-11-19/h2-12,20H,13-16H2,1H3.
What are the key properties of benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate?
benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate is sourced from PubChem (CID 75450681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).