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

C16H24Cl2N4O2 — CID 167323298

IUPAC[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESN[C@H](C1CCN(C(=O)c2ccn[nH]2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C16H24Cl2N4O2/c17-11-7-10(14(23)8-12(11)18)15(19)9-2-5-22(6-3-9)16(24)13-1-4-20-21-13/h1,4,9-12,14-15,23H,2-3,5-8,19H2,(H,20,21)/t10?,11?,12?,14?,15-/m1/s1
InChIKeyRTSHWQRIMTUTTL-FNAKGOALSA-N
MW375.30 g/mol
LogP1.57
Rot. Bonds3

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

[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 167323298) has the molecular formula C16H24Cl2N4O2 and a molecular weight of 375.30 g/mol. Its IUPAC name is [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID167323298
Molecular FormulaC16H24Cl2N4O2
Molecular Weight375.30 g/mol
Exact Mass374.13
IUPAC Name[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESN[C@H](C1CCN(C(=O)c2ccn[nH]2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C16H24Cl2N4O2/c17-11-7-10(14(23)8-12(11)18)15(19)9-2-5-22(6-3-9)16(24)13-1-4-20-21-13/h1,4,9-12,14-15,23H,2-3,5-8,19H2,(H,20,21)/t10?,11?,12?,14?,15-/m1/s1
InChIKeyRTSHWQRIMTUTTL-FNAKGOALSA-N
XLogP1.57
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 51.57
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]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 167323298) is [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone is N[C@H](C1CCN(C(=O)c2ccn[nH]2)CC1)C1CC(Cl)C(Cl)CC1O.
What is the InChIKey of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is RTSHWQRIMTUTTL-FNAKGOALSA-N. The full InChI is InChI=1S/C16H24Cl2N4O2/c17-11-7-10(14(23)8-12(11)18)15(19)9-2-5-22(6-3-9)16(24)13-1-4-20-21-13/h1,4,9-12,14-15,23H,2-3,5-8,19H2,(H,20,21)/t10?,11?,12?,14?,15-/m1/s1.
What are the key properties of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 375.30 g/mol, XLogP of 1.57, 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]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 167323298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).