N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide

C19H21ClN4O2 — CID 166420536

IUPACN-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2cnn(-c3cccc(Cl)c3)c2C(C)C)C1
InChIInChI=1S/C19H21ClN4O2/c1-4-17(25)23-10-13(11-23)19(26)22-16-9-21-24(18(16)12(2)3)15-7-5-6-14(20)8-15/h4-9,12-13H,1,10-11H2,2-3H3,(H,22,26)
InChIKeyNXYPHGZBQIVRGC-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.23
Rot. Bonds5

About N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide

N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 166420536) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID166420536
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC NameN-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2cnn(-c3cccc(Cl)c3)c2C(C)C)C1
InChIInChI=1S/C19H21ClN4O2/c1-4-17(25)23-10-13(11-23)19(26)22-16-9-21-24(18(16)12(2)3)15-7-5-6-14(20)8-15/h4-9,12-13H,1,10-11H2,2-3H3,(H,22,26)
InChIKeyNXYPHGZBQIVRGC-UHFFFAOYSA-N
XLogP3.23
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 30836120
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166420564
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110885879
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110885866
N-(1-phenyl-5-propan-2-ylpyrazol-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxamide
CID 138002718
1-(3-chlorophenyl)-N-methoxy-5-propan-2-ylpyrazole-4-carboxamide
CID 30838865
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanol
CID 66437016
cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676932
ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46139157
2-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30837385
1-acetyl-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]azetidine-3-carboxamide
CID 138992034
1-(3-chlorophenyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]-5-propan-2-ylpyrazole-4-carboxamide
CID 30855703

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide (CID 166420536) is N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(C(=O)Nc2cnn(-c3cccc(Cl)c3)c2C(C)C)C1.
What is the InChIKey of N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is NXYPHGZBQIVRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-4-17(25)23-10-13(11-23)19(26)22-16-9-21-24(18(16)12(2)3)15-7-5-6-14(20)8-15/h4-9,12-13H,1,10-11H2,2-3H3,(H,22,26).
What are the key properties of N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide?
N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 372.86 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 166420536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).