[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

C17H26Cl2N4O2 — CID 167323433

IUPAC[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCC([C@@H](N)C2CC(Cl)C(Cl)CC2O)CC1
InChIInChI=1S/C17H26Cl2N4O2/c1-9-12(8-21-22-9)17(25)23-4-2-10(3-5-23)16(20)11-6-13(18)14(19)7-15(11)24/h8,10-11,13-16,24H,2-7,20H2,1H3,(H,21,22)/t11?,13?,14?,15?,16-/m1/s1
InChIKeyWPHMSIPWKUWUJW-ODEZGWRHSA-N
MW389.33 g/mol
LogP1.88
Rot. Bonds3

About [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 167323433) has the molecular formula C17H26Cl2N4O2 and a molecular weight of 389.33 g/mol. Its IUPAC name is [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
PubChem CID167323433
Molecular FormulaC17H26Cl2N4O2
Molecular Weight389.33 g/mol
Exact Mass388.14
IUPAC Name[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCC([C@@H](N)C2CC(Cl)C(Cl)CC2O)CC1
InChIInChI=1S/C17H26Cl2N4O2/c1-9-12(8-21-22-9)17(25)23-4-2-10(3-5-23)16(20)11-6-13(18)14(19)7-15(11)24/h8,10-11,13-16,24H,2-7,20H2,1H3,(H,21,22)/t11?,13?,14?,15?,16-/m1/s1
InChIKeyWPHMSIPWKUWUJW-ODEZGWRHSA-N
XLogP1.88
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (CID 167323433) is [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1CCC([C@@H](N)C2CC(Cl)C(Cl)CC2O)CC1.
What is the InChIKey of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The InChIKey is WPHMSIPWKUWUJW-ODEZGWRHSA-N. The full InChI is InChI=1S/C17H26Cl2N4O2/c1-9-12(8-21-22-9)17(25)23-4-2-10(3-5-23)16(20)11-6-13(18)14(19)7-15(11)24/h8,10-11,13-16,24H,2-7,20H2,1H3,(H,21,22)/t11?,13?,14?,15?,16-/m1/s1.
What are the key properties of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 389.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 167323433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).