N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane

C20H30N6O — CID 171803472

IUPACN-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane
SMILESCC.CC#CC(=O)Nc1cn(C(C)C)nc1-c1nc(N)c(C/C=C/CC)[nH]1
InChIInChI=1S/C18H24N6O.C2H6/c1-5-7-8-10-13-17(19)22-18(21-13)16-14(20-15(25)9-6-2)11-24(23-16)12(3)4;1-2/h7-8,11-12H,5,10,19H2,1-4H3,(H,20,25)(H,21,22);1-2H3/b8-7+;
InChIKeyPWGNNERYEPMRRQ-USRGLUTNSA-N
MW370.50 g/mol
LogP3.93
Rot. Bonds6

About N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane

N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane (PubChem CID 171803472) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane.

Molecular Properties

Compound NameN-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane
PubChem CID171803472
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC NameN-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane
SMILESCC.CC#CC(=O)Nc1cn(C(C)C)nc1-c1nc(N)c(C/C=C/CC)[nH]1
InChIInChI=1S/C18H24N6O.C2H6/c1-5-7-8-10-13-17(19)22-18(21-13)16-14(20-15(25)9-6-2)11-24(23-16)12(3)4;1-2/h7-8,11-12H,5,10,19H2,1-4H3,(H,20,25)(H,21,22);1-2H3/b8-7+;
InChIKeyPWGNNERYEPMRRQ-USRGLUTNSA-N
XLogP3.93
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane?
The IUPAC name of N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane (CID 171803472) is N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane.
What is the SMILES notation for N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane?
The canonical SMILES for N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane is CC.CC#CC(=O)Nc1cn(C(C)C)nc1-c1nc(N)c(C/C=C/CC)[nH]1.
What is the InChIKey of N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane?
The InChIKey is PWGNNERYEPMRRQ-USRGLUTNSA-N. The full InChI is InChI=1S/C18H24N6O.C2H6/c1-5-7-8-10-13-17(19)22-18(21-13)16-14(20-15(25)9-6-2)11-24(23-16)12(3)4;1-2/h7-8,11-12H,5,10,19H2,1-4H3,(H,20,25)(H,21,22);1-2H3/b8-7+;.
What are the key properties of N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane?
N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane has a molecular weight of 370.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-5-[(E)-pent-2-enyl]-1H-imidazol-2-yl]-1-propan-2-ylpyrazol-4-yl]but-2-ynamide;ethane is sourced from PubChem (CID 171803472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).