1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C18H31N5O — CID 71872002

IUPAC1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(CCc3cnn(C)c3)CC2C)CC1
InChIInChI=1S/C18H31N5O/c1-15-12-21(8-5-17-11-19-20(3)13-17)14-18(15)23-7-4-6-22(9-10-23)16(2)24/h11,13,15,18H,4-10,12,14H2,1-3H3
InChIKeyOFLDLVBBGMBCMN-UHFFFAOYSA-N
MW333.48 g/mol
LogP0.84
Rot. Bonds4

About 1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71872002) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID71872002
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(CCc3cnn(C)c3)CC2C)CC1
InChIInChI=1S/C18H31N5O/c1-15-12-21(8-5-17-11-19-20(3)13-17)14-18(15)23-7-4-6-22(9-10-23)16(2)24/h11,13,15,18H,4-10,12,14H2,1-3H3
InChIKeyOFLDLVBBGMBCMN-UHFFFAOYSA-N
XLogP0.84
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 98775174
1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462097
1-[4-[(3S,4S)-4-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 100870928
1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71871999
4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 103004815
1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024454
1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927769
2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide
CID 96513126
1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 129490319
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid
CID 103004943
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081
1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024455

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 71872002) is 1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CN(CCc3cnn(C)c3)CC2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is OFLDLVBBGMBCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-15-12-21(8-5-17-11-19-20(3)13-17)14-18(15)23-7-4-6-22(9-10-23)16(2)24/h11,13,15,18H,4-10,12,14H2,1-3H3.
What are the key properties of 1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 333.48 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71872002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).