2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone

C20H29N5O2 — CID 124831251

IUPAC2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCCn1cc(CN2Cc3cccn3C[C@@H](OCC(=O)N3CCCC3)C2)cn1
InChIInChI=1S/C20H29N5O2/c1-2-25-12-17(10-21-25)11-22-13-18-6-5-9-24(18)15-19(14-22)27-16-20(26)23-7-3-4-8-23/h5-6,9-10,12,19H,2-4,7-8,11,13-16H2,1H3/t19-/m0/s1
InChIKeyOQPJQKGTSVIMRE-IBGZPJMESA-N
MW371.49 g/mol
LogP1.73
Rot. Bonds6

About 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 124831251) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID124831251
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCCn1cc(CN2Cc3cccn3C[C@@H](OCC(=O)N3CCCC3)C2)cn1
InChIInChI=1S/C20H29N5O2/c1-2-25-12-17(10-21-25)11-22-13-18-6-5-9-24(18)15-19(14-22)27-16-20(26)23-7-3-4-8-23/h5-6,9-10,12,19H,2-4,7-8,11,13-16H2,1H3/t19-/m0/s1
InChIKeyOQPJQKGTSVIMRE-IBGZPJMESA-N
XLogP1.73
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[[(4R)-2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124786778
2-[[(7R)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124831321
2-cyclopentyloxy-1-[(4S)-4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 124785401
1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 86905549
2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261093
2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380
N,N-dimethyl-2-[[(4R)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide
CID 124809942
2-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 133142494
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-pyridazin-4-ylmethanone
CID 131656890
[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]methanol
CID 62128080
2-[[(4S)-2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide
CID 124811584
2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155860940

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 124831251) is 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone is CCn1cc(CN2Cc3cccn3C[C@@H](OCC(=O)N3CCCC3)C2)cn1.
What is the InChIKey of 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is OQPJQKGTSVIMRE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29N5O2/c1-2-25-12-17(10-21-25)11-22-13-18-6-5-9-24(18)15-19(14-22)27-16-20(26)23-7-3-4-8-23/h5-6,9-10,12,19H,2-4,7-8,11,13-16H2,1H3/t19-/m0/s1.
What are the key properties of 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 371.49 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 124831251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).