3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide

C13H22ClN5O2 — CID 77091590

IUPAC3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide
SMILESCN(CCCCN1CCOCC1)C(=O)c1[nH]nc(N)c1Cl
InChIInChI=1S/C13H22ClN5O2/c1-18(13(20)11-10(14)12(15)17-16-11)4-2-3-5-19-6-8-21-9-7-19/h2-9H2,1H3,(H3,15,16,17)
InChIKeyJLNRQEFTVVHOID-UHFFFAOYSA-N
MW315.81 g/mol
LogP0.83
Rot. Bonds6

About 3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide

3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide (PubChem CID 77091590) has the molecular formula C13H22ClN5O2 and a molecular weight of 315.81 g/mol. Its IUPAC name is 3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide
PubChem CID77091590
Molecular FormulaC13H22ClN5O2
Molecular Weight315.81 g/mol
Exact Mass315.15
IUPAC Name3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide
SMILESCN(CCCCN1CCOCC1)C(=O)c1[nH]nc(N)c1Cl
InChIInChI=1S/C13H22ClN5O2/c1-18(13(20)11-10(14)12(15)17-16-11)4-2-3-5-19-6-8-21-9-7-19/h2-9H2,1H3,(H3,15,16,17)
InChIKeyJLNRQEFTVVHOID-UHFFFAOYSA-N
XLogP0.83
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 50.83
H-Bond Donors ≤ 52
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-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide (CID 77091590) is 3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide is CN(CCCCN1CCOCC1)C(=O)c1[nH]nc(N)c1Cl.
What is the InChIKey of 3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JLNRQEFTVVHOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O2/c1-18(13(20)11-10(14)12(15)17-16-11)4-2-3-5-19-6-8-21-9-7-19/h2-9H2,1H3,(H3,15,16,17).
What are the key properties of 3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide?
3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide has a molecular weight of 315.81 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 77091590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).