(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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Related Compounds

(5-amino-2H-triazol-4-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110484864
(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone
CID 77086875
4-(3-hydroxypropyl)piperazine-1-carboxamide
CID 138521354
(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 77078935
[4-(4-hydroxybutyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 111750501
(4-amino-5-methyl-1H-pyrazol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 62081573
(3-amino-4,5-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093236
(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226309
[4-(2-hydroxyethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 110475446
[4-[2-[4-(4-amino-1,2,5-oxadiazole-3-carbonyl)piperazin-1-yl]ethyl]piperazin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
CID 11452890
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160
(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107218154

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).