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

C21H29ClN4O2 — CID 120929672

IUPAC[4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCOc1cccc(C2CCN(C(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CC2)c1.Cl
InChIInChI=1S/C21H28N4O2.ClH/c1-24-14-17(11-23-24)19-12-22-13-20(19)21(26)25-8-6-15(7-9-25)16-4-3-5-18(10-16)27-2;/h3-5,10-11,14-15,19-20,22H,6-9,12-13H2,1-2H3;1H/t19-,20+;/m1./s1
InChIKeyKBKGVHSJJSJQSF-FDOHDBATSA-N
MW404.94 g/mol
LogP2.56
Rot. Bonds4

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

[4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (PubChem CID 120929672) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
PubChem CID120929672
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name[4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCOc1cccc(C2CCN(C(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CC2)c1.Cl
InChIInChI=1S/C21H28N4O2.ClH/c1-24-14-17(11-23-24)19-12-22-13-20(19)21(26)25-8-6-15(7-9-25)16-4-3-5-18(10-16)27-2;/h3-5,10-11,14-15,19-20,22H,6-9,12-13H2,1-2H3;1H/t19-,20+;/m1./s1
InChIKeyKBKGVHSJJSJQSF-FDOHDBATSA-N
XLogP2.56
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 146122949
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[(3R)-3-methoxypyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120933566
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
[(3S)-3-methoxypyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120933550
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120940784
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120931629
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028
(4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride
CID 120926907

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The IUPAC name of [4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (CID 120929672) is [4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is COc1cccc(C2CCN(C(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CC2)c1.Cl.
What is the InChIKey of [4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The InChIKey is KBKGVHSJJSJQSF-FDOHDBATSA-N. The full InChI is InChI=1S/C21H28N4O2.ClH/c1-24-14-17(11-23-24)19-12-22-13-20(19)21(26)25-8-6-15(7-9-25)16-4-3-5-18(10-16)27-2;/h3-5,10-11,14-15,19-20,22H,6-9,12-13H2,1-2H3;1H/t19-,20+;/m1./s1.
What are the key properties of [4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
[4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120929672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).