4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one

C27H37N5O2 — CID 171156406

IUPAC4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCCc1ccc(-c2cc(C(=O)N3CC4CN[C@H](CCCC(=O)N5CCCC5)C(C4)C3)[nH]n2)cc1
InChIInChI=1S/C27H37N5O2/c1-2-19-8-10-21(11-9-19)24-15-25(30-29-24)27(34)32-17-20-14-22(18-32)23(28-16-20)6-5-7-26(33)31-12-3-4-13-31/h8-11,15,20,22-23,28H,2-7,12-14,16-18H2,1H3,(H,29,30)/t20?,22?,23-/m1/s1
InChIKeyLOWAVLSIYWWIIN-IQWMQGJTSA-N
MW463.63 g/mol
LogP3.48
Rot. Bonds7

About 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one

4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 171156406) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID171156406
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCCc1ccc(-c2cc(C(=O)N3CC4CN[C@H](CCCC(=O)N5CCCC5)C(C4)C3)[nH]n2)cc1
InChIInChI=1S/C27H37N5O2/c1-2-19-8-10-21(11-9-19)24-15-25(30-29-24)27(34)32-17-20-14-22(18-32)23(28-16-20)6-5-7-26(33)31-12-3-4-13-31/h8-11,15,20,22-23,28H,2-7,12-14,16-18H2,1H3,(H,29,30)/t20?,22?,23-/m1/s1
InChIKeyLOWAVLSIYWWIIN-IQWMQGJTSA-N
XLogP3.48
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 171156627
4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 171320382
4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 171156410
4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 171156500
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 110195321
4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid
CID 138384797
[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-[3-(1-hydroxycyclopropyl)piperidin-1-yl]methanone
CID 138386403
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 154910846
[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 72919306
6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone
CID 119060791
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 110195324
azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20918147

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 171156406) is 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one is CCc1ccc(-c2cc(C(=O)N3CC4CN[C@H](CCCC(=O)N5CCCC5)C(C4)C3)[nH]n2)cc1.
What is the InChIKey of 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is LOWAVLSIYWWIIN-IQWMQGJTSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-2-19-8-10-21(11-9-19)24-15-25(30-29-24)27(34)32-17-20-14-22(18-32)23(28-16-20)6-5-7-26(33)31-12-3-4-13-31/h8-11,15,20,22-23,28H,2-7,12-14,16-18H2,1H3,(H,29,30)/t20?,22?,23-/m1/s1.
What are the key properties of 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 463.63 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 171156406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).