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

C19H31ClN4O — CID 120924033

IUPAC(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2C2CCCCC2)cn1
InChIInChI=1S/C19H30N4O.ClH/c1-22-13-15(10-21-22)16-11-20-12-17(16)19(24)23-9-5-8-18(23)14-6-3-2-4-7-14;/h10,13-14,16-18,20H,2-9,11-12H2,1H3;1H/t16-,17+,18?;/m1./s1
InChIKeyJVHKWTFHGVJGJS-HHPOWCFNSA-N
MW366.94 g/mol
LogP2.72
Rot. Bonds3

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

(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (PubChem CID 120924033) has the molecular formula C19H31ClN4O and a molecular weight of 366.94 g/mol. Its IUPAC name is (2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
PubChem CID120924033
Molecular FormulaC19H31ClN4O
Molecular Weight366.94 g/mol
Exact Mass366.22
IUPAC Name(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2C2CCCCC2)cn1
InChIInChI=1S/C19H30N4O.ClH/c1-22-13-15(10-21-22)16-11-20-12-17(16)19(24)23-9-5-8-18(23)14-6-3-2-4-7-14;/h10,13-14,16-18,20H,2-9,11-12H2,1H3;1H/t16-,17+,18?;/m1./s1
InChIKeyJVHKWTFHGVJGJS-HHPOWCFNSA-N
XLogP2.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120932631
(2-ethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120927191
[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120928740
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride
CID 120930846
[2-(3-methylphenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924039
[2-(2-chlorophenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924017
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
(3R,4S)-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920204
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea
CID 120929984
[(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

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The IUPAC name of (2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (CID 120924033) is (2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for (2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The canonical SMILES for (2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2C2CCCCC2)cn1.
What is the InChIKey of (2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The InChIKey is JVHKWTFHGVJGJS-HHPOWCFNSA-N. The full InChI is InChI=1S/C19H30N4O.ClH/c1-22-13-15(10-21-22)16-11-20-12-17(16)19(24)23-9-5-8-18(23)14-6-3-2-4-7-14;/h10,13-14,16-18,20H,2-9,11-12H2,1H3;1H/t16-,17+,18?;/m1./s1.
What are the key properties of (2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride has a molecular weight of 366.94 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120924033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).