(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone

C12H20ClN5O2 — CID 91761562

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCN(CCCCO)CC2)c1Cl
InChIInChI=1S/C12H20ClN5O2/c13-9-10(15-16-11(9)14)12(20)18-6-4-17(5-7-18)3-1-2-8-19/h19H,1-8H2,(H3,14,15,16)
InChIKeyXWVBMQTXYKSTRZ-UHFFFAOYSA-N
MW301.78 g/mol
LogP0.18
Rot. Bonds5

About (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone (PubChem CID 91761562) 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)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone
PubChem CID91761562
Molecular FormulaC12H20ClN5O2
Molecular Weight301.78 g/mol
Exact Mass301.13
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCN(CCCCO)CC2)c1Cl
InChIInChI=1S/C12H20ClN5O2/c13-9-10(15-16-11(9)14)12(20)18-6-4-17(5-7-18)3-1-2-8-19/h19H,1-8H2,(H3,14,15,16)
InChIKeyXWVBMQTXYKSTRZ-UHFFFAOYSA-N
XLogP0.18
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone (CID 91761562) is (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone is Nc1n[nH]c(C(=O)N2CCN(CCCCO)CC2)c1Cl.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone?
The InChIKey is XWVBMQTXYKSTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5O2/c13-9-10(15-16-11(9)14)12(20)18-6-4-17(5-7-18)3-1-2-8-19/h19H,1-8H2,(H3,14,15,16).
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone has a molecular weight of 301.78 g/mol, XLogP of 0.18, 5 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)-[4-(4-hydroxybutyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91761562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).