N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide

C17H28N6O2 — CID 129438742

IUPACN-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide
SMILESCCCCCn1nc(C)c(C=NNC(=O)C[C@H]2NCCNC2=O)c1C
InChIInChI=1S/C17H28N6O2/c1-4-5-6-9-23-13(3)14(12(2)22-23)11-20-21-16(24)10-15-17(25)19-8-7-18-15/h11,15,18H,4-10H2,1-3H3,(H,19,25)(H,21,24)/t15-/m1/s1
InChIKeyIGNXSFJWJOTUGO-OAHLLOKOSA-N
MW348.45 g/mol
LogP0.62
Rot. Bonds8

About N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide

N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide (PubChem CID 129438742) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide
PubChem CID129438742
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC NameN-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide
SMILESCCCCCn1nc(C)c(C=NNC(=O)C[C@H]2NCCNC2=O)c1C
InChIInChI=1S/C17H28N6O2/c1-4-5-6-9-23-13(3)14(12(2)22-23)11-20-21-16(24)10-15-17(25)19-8-7-18-15/h11,15,18H,4-10H2,1-3H3,(H,19,25)(H,21,24)/t15-/m1/s1
InChIKeyIGNXSFJWJOTUGO-OAHLLOKOSA-N
XLogP0.62
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide (CID 129438742) is N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide is CCCCCn1nc(C)c(C=NNC(=O)C[C@H]2NCCNC2=O)c1C.
What is the InChIKey of N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide?
The InChIKey is IGNXSFJWJOTUGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-4-5-6-9-23-13(3)14(12(2)22-23)11-20-21-16(24)10-15-17(25)19-8-7-18-15/h11,15,18H,4-10H2,1-3H3,(H,19,25)(H,21,24)/t15-/m1/s1.
What are the key properties of N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide?
N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide has a molecular weight of 348.45 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-2-[(2R)-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 129438742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).