(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone

C12H20ClN5O2 — CID 77086811

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
SMILESCN(C)CC1(O)CCCN(C(=O)c2[nH]nc(N)c2Cl)C1
InChIInChI=1S/C12H20ClN5O2/c1-17(2)6-12(20)4-3-5-18(7-12)11(19)9-8(13)10(14)16-15-9/h20H,3-7H2,1-2H3,(H3,14,15,16)
InChIKeyZEBSHMKRRLQSPT-UHFFFAOYSA-N
MW301.78 g/mol
LogP0.17
Rot. Bonds3

About (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone (PubChem CID 77086811) has the molecular formula C12H20ClN5O2 and a molecular weight of 301.78 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
PubChem CID77086811
Molecular FormulaC12H20ClN5O2
Molecular Weight301.78 g/mol
Exact Mass301.13
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
SMILESCN(C)CC1(O)CCCN(C(=O)c2[nH]nc(N)c2Cl)C1
InChIInChI=1S/C12H20ClN5O2/c1-17(2)6-12(20)4-3-5-18(7-12)11(19)9-8(13)10(14)16-15-9/h20H,3-7H2,1-2H3,(H3,14,15,16)
InChIKeyZEBSHMKRRLQSPT-UHFFFAOYSA-N
XLogP0.17
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone (CID 77086811) is (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone is CN(C)CC1(O)CCCN(C(=O)c2[nH]nc(N)c2Cl)C1.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is ZEBSHMKRRLQSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5O2/c1-17(2)6-12(20)4-3-5-18(7-12)11(19)9-8(13)10(14)16-15-9/h20H,3-7H2,1-2H3,(H3,14,15,16).
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 301.78 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 77086811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).