3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride

C19H20Cl2N4O2 — CID 166026442

IUPAC3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride
SMILESCl.Cl.NC=C(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(CO)cc1
InChIInChI=1S/C19H18N4O2.2ClH/c20-9-18(15-3-1-13(12-24)2-4-15)19(25)23-17-7-5-14(6-8-17)16-10-21-22-11-16;;/h1-11,24H,12,20H2,(H,21,22)(H,23,25);2*1H
InChIKeyYULUEYULMFICCN-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.35
Rot. Bonds5

About 3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride

3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride (PubChem CID 166026442) has the molecular formula C19H20Cl2N4O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride
PubChem CID166026442
Molecular FormulaC19H20Cl2N4O2
Molecular Weight407.30 g/mol
Exact Mass406.10
IUPAC Name3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride
SMILESCl.Cl.NC=C(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(CO)cc1
InChIInChI=1S/C19H18N4O2.2ClH/c20-9-18(15-3-1-13(12-24)2-4-15)19(25)23-17-7-5-14(6-8-17)16-10-21-22-11-16;;/h1-11,24H,12,20H2,(H,21,22)(H,23,25);2*1H
InChIKeyYULUEYULMFICCN-UHFFFAOYSA-N
XLogP3.35
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 156568971
(E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide
CID 178081584
N-(4-methylphenyl)-4-(1H-pyrazol-4-yl)benzamide
CID 110464321
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
N-(2-amino-2-oxoethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 110473761
1-(2-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654760
N-ethyl-4-(1H-pyrazol-4-yl)benzamide
CID 110464248
1-benzyl-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68520643
3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride
CID 156562844
1-benzyl-1-(2-hydroxyethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565003
3-amino-2-(4-fluorophenyl)-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 156562793
N,N-bis(prop-2-enyl)-4-(1H-pyrazol-4-yl)benzamide
CID 110464293

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride?
The IUPAC name of 3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride (CID 166026442) is 3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for 3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for 3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride is Cl.Cl.NC=C(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(CO)cc1.
What is the InChIKey of 3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride?
The InChIKey is YULUEYULMFICCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2.2ClH/c20-9-18(15-3-1-13(12-24)2-4-15)19(25)23-17-7-5-14(6-8-17)16-10-21-22-11-16;;/h1-11,24H,12,20H2,(H,21,22)(H,23,25);2*1H.
What are the key properties of 3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride?
3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride has a molecular weight of 407.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 166026442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).