[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

C20H32N4O — CID 120928740

IUPAC[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2CC2CCCCC2)cn1
InChIInChI=1S/C20H32N4O/c1-23-14-16(11-22-23)18-12-21-13-19(18)20(25)24-9-5-8-17(24)10-15-6-3-2-4-7-15/h11,14-15,17-19,21H,2-10,12-13H2,1H3/t17?,18-,19+/m1/s1
InChIKeySJGYDOYQMDKVOU-CPSIJMPNSA-N
MW344.50 g/mol
LogP2.68
Rot. Bonds4

About [2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (PubChem CID 120928740) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is [2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
PubChem CID120928740
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2CC2CCCCC2)cn1
InChIInChI=1S/C20H32N4O/c1-23-14-16(11-22-23)18-12-21-13-19(18)20(25)24-9-5-8-17(24)10-15-6-3-2-4-7-15/h11,14-15,17-19,21H,2-10,12-13H2,1H3/t17?,18-,19+/m1/s1
InChIKeySJGYDOYQMDKVOU-CPSIJMPNSA-N
XLogP2.68
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120927191
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea
CID 120929984
(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924033
(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120932631
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120926114
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 120942989
(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120941917
[2-(3-methylphenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924039
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride
CID 120930846
[2-(2-chlorophenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924017

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The IUPAC name of [2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (CID 120928740) is [2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2CC2CCCCC2)cn1.
What is the InChIKey of [2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The InChIKey is SJGYDOYQMDKVOU-CPSIJMPNSA-N. The full InChI is InChI=1S/C20H32N4O/c1-23-14-16(11-22-23)18-12-21-13-19(18)20(25)24-9-5-8-17(24)10-15-6-3-2-4-7-15/h11,14-15,17-19,21H,2-10,12-13H2,1H3/t17?,18-,19+/m1/s1.
What are the key properties of [2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone has a molecular weight of 344.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 120928740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).