N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide

C12H22N4O — CID 54896623

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide
SMILESCc1[nH]ncc1CNC(=O)CCCNC(C)C
InChIInChI=1S/C12H22N4O/c1-9(2)13-6-4-5-12(17)14-7-11-8-15-16-10(11)3/h8-9,13H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyOYGFRIXNTIWEGC-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.11
Rot. Bonds7

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide (PubChem CID 54896623) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide
PubChem CID54896623
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide
SMILESCc1[nH]ncc1CNC(=O)CCCNC(C)C
InChIInChI=1S/C12H22N4O/c1-9(2)13-6-4-5-12(17)14-7-11-8-15-16-10(11)3/h8-9,13H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyOYGFRIXNTIWEGC-UHFFFAOYSA-N
XLogP1.11
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide (CID 54896623) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide is Cc1[nH]ncc1CNC(=O)CCCNC(C)C.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide?
The InChIKey is OYGFRIXNTIWEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9(2)13-6-4-5-12(17)14-7-11-8-15-16-10(11)3/h8-9,13H,4-7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide has a molecular weight of 238.33 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 54896623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).