4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide

C20H19ClN4O — CID 58192563

IUPAC4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C20H19ClN4O/c21-18-4-2-1-3-16(18)12-25-13-17(11-24-25)19(26)10-7-14-5-8-15(9-6-14)20(22)23/h1-6,8-9,11,13H,7,10,12H2,(H3,22,23)
InChIKeyYRTAKRAZHHTITF-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.68
Rot. Bonds7

About 4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide

4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide (PubChem CID 58192563) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide
PubChem CID58192563
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C20H19ClN4O/c21-18-4-2-1-3-16(18)12-25-13-17(11-24-25)19(26)10-7-14-5-8-15(9-6-14)20(22)23/h1-6,8-9,11,13H,7,10,12H2,(H3,22,23)
InChIKeyYRTAKRAZHHTITF-UHFFFAOYSA-N
XLogP3.68
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-chloro-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrol-3-yl]-3-oxopropyl]benzenecarboximidamide
CID 58571214
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
4-[3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide
CID 58192548
(4-aminopiperidin-1-yl)-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
CID 119376171
1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34450094
N-(3-amino-2,2-dimethylpropyl)-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 119656188
N-(2-amino-2-oxo-1-phenylethyl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 51315406
4-[3-oxo-3-(2-phenyl-1,3-thiazol-5-yl)propyl]benzenecarboximidamide
CID 58192567
[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 38909971
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyrazole-4-carboxamide
CID 102663306
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide
CID 51271802

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide (CID 58192563) is 4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1.
What is the InChIKey of 4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is YRTAKRAZHHTITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c21-18-4-2-1-3-16(18)12-25-13-17(11-24-25)19(26)10-7-14-5-8-15(9-6-14)20(22)23/h1-6,8-9,11,13H,7,10,12H2,(H3,22,23).
What are the key properties of 4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 366.85 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 58192563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).