(E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one

C8H10ClN3O — CID 118532313

IUPAC(E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one
SMILESC[C@H](NCl)C(=O)/C=C/c1ccn[nH]1
InChIInChI=1S/C8H10ClN3O/c1-6(11-9)8(13)3-2-7-4-5-10-12-7/h2-6,11H,1H3,(H,10,12)/b3-2+/t6-/m0/s1
InChIKeyFVZZBVLAXWZLLH-SZKDQXIBSA-N
MW199.64 g/mol
LogP1.12
Rot. Bonds4

About (E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one

(E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one (PubChem CID 118532313) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is (E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one
PubChem CID118532313
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC Name(E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one
SMILESC[C@H](NCl)C(=O)/C=C/c1ccn[nH]1
InChIInChI=1S/C8H10ClN3O/c1-6(11-9)8(13)3-2-7-4-5-10-12-7/h2-6,11H,1H3,(H,10,12)/b3-2+/t6-/m0/s1
InChIKeyFVZZBVLAXWZLLH-SZKDQXIBSA-N
XLogP1.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one?
The IUPAC name of (E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one (CID 118532313) is (E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one.
What is the SMILES notation for (E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one?
The canonical SMILES for (E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one is C[C@H](NCl)C(=O)/C=C/c1ccn[nH]1.
What is the InChIKey of (E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one?
The InChIKey is FVZZBVLAXWZLLH-SZKDQXIBSA-N. The full InChI is InChI=1S/C8H10ClN3O/c1-6(11-9)8(13)3-2-7-4-5-10-12-7/h2-6,11H,1H3,(H,10,12)/b3-2+/t6-/m0/s1.
What are the key properties of (E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one?
(E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one has a molecular weight of 199.64 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-(chloroamino)-1-(1H-pyrazol-5-yl)pent-1-en-3-one is sourced from PubChem (CID 118532313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).