[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone

C21H37N5O2 — CID 72894231

IUPAC[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1ncc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c1C
InChIInChI=1S/C21H37N5O2/c1-4-8-26-17(2)19(15-22-26)21(28)25-9-7-20(18(16-25)6-5-14-27)24-12-10-23(3)11-13-24/h15,18,20,27H,4-14,16H2,1-3H3/t18-,20+/m1/s1
InChIKeyZRCRPTDVWISMBQ-QUCCMNQESA-N
MW391.56 g/mol
LogP1.45
Rot. Bonds7

About [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone

[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone (PubChem CID 72894231) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
PubChem CID72894231
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Name[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1ncc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c1C
InChIInChI=1S/C21H37N5O2/c1-4-8-26-17(2)19(15-22-26)21(28)25-9-7-20(18(16-25)6-5-14-27)24-12-10-23(3)11-13-24/h15,18,20,27H,4-14,16H2,1-3H3/t18-,20+/m1/s1
InChIKeyZRCRPTDVWISMBQ-QUCCMNQESA-N
XLogP1.45
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone (CID 72894231) is [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone is CCCn1ncc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c1C.
What is the InChIKey of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The InChIKey is ZRCRPTDVWISMBQ-QUCCMNQESA-N. The full InChI is InChI=1S/C21H37N5O2/c1-4-8-26-17(2)19(15-22-26)21(28)25-9-7-20(18(16-25)6-5-14-27)24-12-10-23(3)11-13-24/h15,18,20,27H,4-14,16H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone has a molecular weight of 391.56 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 72894231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).